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

C59H97N3O14 — CID 158524721

IUPAC2-[[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
SMILESCC(C)(C)Nc1cc(COC(C)(C)C)ccc1CC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Nc1cc(COC(C)(C)C)ccc1CC1OC(CO)C(O)C(O)C1O.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C22H35NO7.C22H37NO6.C15H25NO/c1-21(2,3)23-14-9-12(11-29-22(4,5)6)7-8-13(14)10-15-16(24)17(25)18(26)19(30-15)20(27)28;1-21(2,3)23-15-9-13(12-28-22(4,5)6)7-8-14(15)10-16-18(25)20(27)19(26)17(11-24)29-16;1-14(2,3)16-13-9-7-12(8-10-13)11-17-15(4,5)6/h7-9,15-19,23-26H,10-11H2,1-6H3,(H,27,28);7-9,16-20,23-27H,10-12H2,1-6H3;7-10,16H,11H2,1-6H3
InChIKeyHMQPCIAPHKLYQK-UHFFFAOYSA-N
MW1072.43 g/mol
LogP7.50
Rot. Bonds15

About 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

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 (PubChem CID 158524721) has the molecular formula C59H97N3O14 and a molecular weight of 1072.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID158524721
Molecular FormulaC59H97N3O14
Molecular Weight1072.43 g/mol
Exact Mass1071.70
IUPAC Name2-[[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
SMILESCC(C)(C)Nc1cc(COC(C)(C)C)ccc1CC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Nc1cc(COC(C)(C)C)ccc1CC1OC(CO)C(O)C(O)C1O.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C22H35NO7.C22H37NO6.C15H25NO/c1-21(2,3)23-14-9-12(11-29-22(4,5)6)7-8-13(14)10-15-16(24)17(25)18(26)19(30-15)20(27)28;1-21(2,3)23-15-9-13(12-28-22(4,5)6)7-8-14(15)10-16-18(25)20(27)19(26)17(11-24)29-16;1-14(2,3)16-13-9-7-12(8-10-13)11-17-15(4,5)6/h7-9,15-19,23-26H,10-11H2,1-6H3,(H,27,28);7-9,16-20,23-27H,10-12H2,1-6H3;7-10,16H,11H2,1-6H3
InChIKeyHMQPCIAPHKLYQK-UHFFFAOYSA-N
XLogP7.50
TPSA261.15 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.43
LogP ≤ 57.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(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-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 129098470

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Nc1cc(COC(C)(C)C)ccc1CC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Nc1cc(COC(C)(C)C)ccc1CC1OC(CO)C(O)C(O)C1O.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is HMQPCIAPHKLYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO7.C22H37NO6.C15H25NO/c1-21(2,3)23-14-9-12(11-29-22(4,5)6)7-8-13(14)10-15-16(24)17(25)18(26)19(30-15)20(27)28;1-21(2,3)23-15-9-13(12-28-22(4,5)6)7-8-14(15)10-16-18(25)20(27)19(26)17(11-24)29-16;1-14(2,3)16-13-9-7-12(8-10-13)11-17-15(4,5)6/h7-9,15-19,23-26H,10-11H2,1-6H3,(H,27,28);7-9,16-20,23-27H,10-12H2,1-6H3;7-10,16H,11H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1072.43 g/mol, XLogP of 7.50, 15 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158524721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).