3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine

C32H52N2 — CID 87439243

IUPAC3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine
SMILESCCCCCc1ccccc1-c1c(N)c(N)c(CCCCC)c(CCCCC)c1CCCCC
InChIInChI=1S/C32H52N2/c1-5-9-13-19-25-20-17-18-21-26(25)30-28(23-15-11-7-3)27(22-14-10-6-2)29(24-16-12-8-4)31(33)32(30)34/h17-18,20-21H,5-16,19,22-24,33-34H2,1-4H3
InChIKeyFGBSTZJRHYRHTP-UHFFFAOYSA-N
MW464.78 g/mol
LogP9.45
Rot. Bonds17

About 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine

3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine (PubChem CID 87439243) has the molecular formula C32H52N2 and a molecular weight of 464.78 g/mol. Its IUPAC name is 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine
PubChem CID87439243
Molecular FormulaC32H52N2
Molecular Weight464.78 g/mol
Exact Mass464.41
IUPAC Name3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine
SMILESCCCCCc1ccccc1-c1c(N)c(N)c(CCCCC)c(CCCCC)c1CCCCC
InChIInChI=1S/C32H52N2/c1-5-9-13-19-25-20-17-18-21-26(25)30-28(23-15-11-7-3)27(22-14-10-6-2)29(24-16-12-8-4)31(33)32(30)34/h17-18,20-21H,5-16,19,22-24,33-34H2,1-4H3
InChIKeyFGBSTZJRHYRHTP-UHFFFAOYSA-N
XLogP9.45
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine 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

2-(2-dodecylphenyl)-3-nonylphenol
CID 174697962
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-(2-dodecylphenyl)naphthalen-1-amine
CID 67724927
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-(2-pentylphenyl)phenol
CID 66866892
[2,3-di(nonyl)-4,5-bis(2-nonylphenyl)phenyl] phosphite
CID 19065302
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2-tetradecylaniline
CID 22218918

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine?
The IUPAC name of 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine (CID 87439243) is 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine?
The canonical SMILES for 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine is CCCCCc1ccccc1-c1c(N)c(N)c(CCCCC)c(CCCCC)c1CCCCC.
What is the InChIKey of 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine?
The InChIKey is FGBSTZJRHYRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2/c1-5-9-13-19-25-20-17-18-21-26(25)30-28(23-15-11-7-3)27(22-14-10-6-2)29(24-16-12-8-4)31(33)32(30)34/h17-18,20-21H,5-16,19,22-24,33-34H2,1-4H3.
What are the key properties of 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine?
3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine has a molecular weight of 464.78 g/mol, XLogP of 9.45, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tripentyl-6-(2-pentylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 87439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).