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

C75H124N2O16 — CID 158144617

About 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

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 (PubChem CID 158144617) has the molecular formula C75H124N2O16 and a molecular weight of 1309.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158144617
• Molecular Formula: C75H124N2O16
• Molecular Weight: 1309.81 g/mol
• Exact Mass: 1308.90
• IUPAC Name: 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
• SMILES: C.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(NC(C)(C)C)cc1.CC(C)(C)Nc1ccc(COC(C)(C)C)cc1
• InChI: InChI=1S/C22H34O8.C22H36O7.C15H25NO.C15H25N.CH4/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;1-14(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;7-10,16H,11H2,1-6H3;7-10,16H,11H2,1-6H3;1H4
• InChIKey: FUJAYFGIKBPOKM-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 267.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.81
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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;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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.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(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;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?

The InChIKey is FUJAYFGIKBPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8.C22H36O7.C15H25NO.C15H25N.CH4/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;1-14(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;7-10,16H,11H2,1-6H3;7-10,16H,11H2,1-6H3;1H4.

What are the key properties of 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?

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 has a molecular weight of 1309.81 g/mol, XLogP of 12.96, 17 rotatable bonds, 10 hydrogen bond donors, and 17 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;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 is sourced from PubChem (CID 158144617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).