N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C90H146N2O17 — CID 160620667

IUPACN-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)Cc1cc(COC(C)(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Cc1cc(COC(C)(C)C)ccc1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)Cc1ccc(COC(C)(C)C)cc1.CC(C)(C)Cc1ccc(NC(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C22H34O8.C22H36O7.C16H26O.C15H25NO.C15H25N/c1-21(2,3)10-13-9-12(11-28-22(4,5)6)7-8-14(13)29-20-17(25)15(23)16(24)18(30-20)19(26)27;1-21(2,3)10-14-9-13(12-27-22(4,5)6)7-8-15(14)28-20-19(26)18(25)17(24)16(11-23)29-20;1-15(2,3)11-13-7-9-14(10-8-13)12-17-16(4,5)6;1-14(2,3)16-13-9-7-12(8-10-13)11-17-15(4,5)6;1-14(2,3)11-12-7-9-13(10-8-12)16-15(4,5)6/h7-9,15-18,20,23-25H,10-11H2,1-6H3,(H,26,27);7-9,16-20,23-26H,10-12H2,1-6H3;7-10H,11-12H2,1-6H3;7-10,16H,11H2,1-6H3;7-10,16H,11H2,1-6H3
InChIKeyRGQSGSWHXQPEDH-UHFFFAOYSA-N
MW1528.15 g/mol
LogP16.92
Rot. Bonds20

About N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 160620667) has the molecular formula C90H146N2O17 and a molecular weight of 1528.15 g/mol. Its IUPAC name is N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound NameN-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID160620667
Molecular FormulaC90H146N2O17
Molecular Weight1528.15 g/mol
Exact Mass1527.06
IUPAC NameN-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)Cc1cc(COC(C)(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Cc1cc(COC(C)(C)C)ccc1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)Cc1ccc(COC(C)(C)C)cc1.CC(C)(C)Cc1ccc(NC(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C22H34O8.C22H36O7.C16H26O.C15H25NO.C15H25N/c1-21(2,3)10-13-9-12(11-28-22(4,5)6)7-8-14(13)29-20-17(25)15(23)16(24)18(30-20)19(26)27;1-21(2,3)10-14-9-13(12-27-22(4,5)6)7-8-15(14)28-20-19(26)18(25)17(24)16(11-23)29-20;1-15(2,3)11-13-7-9-14(10-8-13)12-17-16(4,5)6;1-14(2,3)16-13-9-7-12(8-10-13)11-17-15(4,5)6;1-14(2,3)11-12-7-9-13(10-8-12)16-15(4,5)6/h7-9,15-18,20,23-25H,10-11H2,1-6H3,(H,26,27);7-9,16-20,23-26H,10-12H2,1-6H3;7-10H,11-12H2,1-6H3;7-10,16H,11H2,1-6H3;7-10,16H,11H2,1-6H3
InChIKeyRGQSGSWHXQPEDH-UHFFFAOYSA-N
XLogP16.92
TPSA276.81 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.15
LogP ≤ 516.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 158144617
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159705126
2-[[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 158524721
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;methane
CID 165108003
2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134565057
(2S,4S,6S)-6-[2-(tert-butylcarbamoyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 170095437
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129093710
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 54259202

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 160620667) is N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)Cc1cc(COC(C)(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Cc1cc(COC(C)(C)C)ccc1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)Cc1ccc(COC(C)(C)C)cc1.CC(C)(C)Cc1ccc(NC(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RGQSGSWHXQPEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8.C22H36O7.C16H26O.C15H25NO.C15H25N/c1-21(2,3)10-13-9-12(11-28-22(4,5)6)7-8-14(13)29-20-17(25)15(23)16(24)18(30-20)19(26)27;1-21(2,3)10-14-9-13(12-27-22(4,5)6)7-8-15(14)28-20-19(26)18(25)17(24)16(11-23)29-20;1-15(2,3)11-13-7-9-14(10-8-13)12-17-16(4,5)6;1-14(2,3)16-13-9-7-12(8-10-13)11-17-15(4,5)6;1-14(2,3)11-12-7-9-13(10-8-12)16-15(4,5)6/h7-9,15-18,20,23-25H,10-11H2,1-6H3,(H,26,27);7-9,16-20,23-26H,10-12H2,1-6H3;7-10H,11-12H2,1-6H3;7-10,16H,11H2,1-6H3;7-10,16H,11H2,1-6H3.
What are the key properties of N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1528.15 g/mol, XLogP of 16.92, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160620667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).