2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine

C31H38N2 — CID 57193050

IUPAC2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine
SMILESCc1cc(C2(Cc3ccccc3)CCCC2)c(N)c(C2(Cc3ccccc3)CCCC2)c1N
InChIInChI=1S/C31H38N2/c1-23-20-26(30(16-8-9-17-30)21-24-12-4-2-5-13-24)29(33)27(28(23)32)31(18-10-11-19-31)22-25-14-6-3-7-15-25/h2-7,12-15,20H,8-11,16-19,21-22,32-33H2,1H3
InChIKeyPRWZGDYHFVFSAV-UHFFFAOYSA-N
MW438.66 g/mol
LogP7.27
Rot. Bonds6

About 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine

2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine (PubChem CID 57193050) has the molecular formula C31H38N2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine
PubChem CID57193050
Molecular FormulaC31H38N2
Molecular Weight438.66 g/mol
Exact Mass438.30
IUPAC Name2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine
SMILESCc1cc(C2(Cc3ccccc3)CCCC2)c(N)c(C2(Cc3ccccc3)CCCC2)c1N
InChIInChI=1S/C31H38N2/c1-23-20-26(30(16-8-9-17-30)21-24-12-4-2-5-13-24)29(33)27(28(23)32)31(18-10-11-19-31)22-25-14-6-3-7-15-25/h2-7,12-15,20H,8-11,16-19,21-22,32-33H2,1H3
InChIKeyPRWZGDYHFVFSAV-UHFFFAOYSA-N
XLogP7.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine?
The IUPAC name of 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine (CID 57193050) is 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine.
What is the SMILES notation for 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine?
The canonical SMILES for 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine is Cc1cc(C2(Cc3ccccc3)CCCC2)c(N)c(C2(Cc3ccccc3)CCCC2)c1N.
What is the InChIKey of 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine?
The InChIKey is PRWZGDYHFVFSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2/c1-23-20-26(30(16-8-9-17-30)21-24-12-4-2-5-13-24)29(33)27(28(23)32)31(18-10-11-19-31)22-25-14-6-3-7-15-25/h2-7,12-15,20H,8-11,16-19,21-22,32-33H2,1H3.
What are the key properties of 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine?
2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine has a molecular weight of 438.66 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-benzylcyclopentyl)-6-methylbenzene-1,3-diamine is sourced from PubChem (CID 57193050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).