2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate

C31H48N2O2 — CID 145243774

IUPAC2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate
SMILESCC(C)(C)CCCC(C)(C)CCCCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C31H48N2O2/c1-29(2,3)19-10-21-30(4,5)20-8-9-22-31(6,7)35-28(34)33-27-17-13-25(14-18-27)23-24-11-15-26(32)16-12-24/h11-18H,8-10,19-23,32H2,1-7H3,(H,33,34)
InChIKeyJYGUYLUDEGAUSP-UHFFFAOYSA-N
MW480.74 g/mol
LogP8.99
Rot. Bonds12

About 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate

2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate (PubChem CID 145243774) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate
PubChem CID145243774
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate
SMILESCC(C)(C)CCCC(C)(C)CCCCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C31H48N2O2/c1-29(2,3)19-10-21-30(4,5)20-8-9-22-31(6,7)35-28(34)33-27-17-13-25(14-18-27)23-24-11-15-26(32)16-12-24/h11-18H,8-10,19-23,32H2,1-7H3,(H,33,34)
InChIKeyJYGUYLUDEGAUSP-UHFFFAOYSA-N
XLogP8.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 130347169
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate
CID 174196427
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671
[2-(dimethylamino)-2-methylpropyl] N-(4-aminophenyl)carbamate
CID 79679946
tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 58756782
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 69387898
N-(4-aminophenyl)-3-methoxy-3-methylbutanamide
CID 103017558
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
CID 163646183
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899

Frequently Asked Questions

What is the IUPAC name of 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate?
The IUPAC name of 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate (CID 145243774) is 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate is CC(C)(C)CCCC(C)(C)CCCCC(C)(C)OC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate?
The InChIKey is JYGUYLUDEGAUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O2/c1-29(2,3)19-10-21-30(4,5)20-8-9-22-31(6,7)35-28(34)33-27-17-13-25(14-18-27)23-24-11-15-26(32)16-12-24/h11-18H,8-10,19-23,32H2,1-7H3,(H,33,34).
What are the key properties of 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate?
2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate has a molecular weight of 480.74 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7,11,11-pentamethyldodecan-2-yl N-[4-[(4-aminophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 145243774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).