1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine

C21H34N2 — CID 90852718

IUPAC1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine
SMILESCCCc1ccc(NC2CCCCC2)cc1NC1CCCCC1
InChIInChI=1S/C21H34N2/c1-2-9-17-14-15-20(22-18-10-5-3-6-11-18)16-21(17)23-19-12-7-4-8-13-19/h14-16,18-19,22-23H,2-13H2,1H3
InChIKeyGTXBUCDQKWFVLO-UHFFFAOYSA-N
MW314.52 g/mol
LogP6.13
Rot. Bonds6

About 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine

1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine (PubChem CID 90852718) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine
PubChem CID90852718
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine
SMILESCCCc1ccc(NC2CCCCC2)cc1NC1CCCCC1
InChIInChI=1S/C21H34N2/c1-2-9-17-14-15-20(22-18-10-5-3-6-11-18)16-21(17)23-19-12-7-4-8-13-19/h14-16,18-19,22-23H,2-13H2,1H3
InChIKeyGTXBUCDQKWFVLO-UHFFFAOYSA-N
XLogP6.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-dicyclohexyl-4-ethylbenzene-1,3-diamine
CID 91151578
N-cyclopentyl-4-ethyl-3-fluoroaniline
CID 118342641
1-N,3-N-dicyclohexyl-2-methyl-4-propylbenzene-1,3-diamine
CID 91374416
1-N-cyclopentyl-4-ethylbenzene-1,3-diamine
CID 70292757
cyclopentanone;N-cyclopentyl-4-ethyl-3-fluoroaniline
CID 118342640
N-(4-ethylphenyl)cyclododecanamine
CID 63422898
4-(cyclohexylamino)-2-pentylbenzoic acid
CID 175412341
N-cyclohexyl-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-3-amine
CID 137448864
1-N,3-N-dicyclohexylbenzene-1,3-diamine
CID 19708208
N-cyclohexyl-3-ethylaniline
CID 11009024
4,4-dimethyl-N-(2-propylphenyl)cycloheptan-1-amine
CID 65084187
1-N,3-N-dicyclopentyl-4-(2-methylprop-1-enyl)benzene-1,3-diamine
CID 91285397

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine (CID 90852718) is 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine is CCCc1ccc(NC2CCCCC2)cc1NC1CCCCC1.
What is the InChIKey of 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine?
The InChIKey is GTXBUCDQKWFVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-2-9-17-14-15-20(22-18-10-5-3-6-11-18)16-21(17)23-19-12-7-4-8-13-19/h14-16,18-19,22-23H,2-13H2,1H3.
What are the key properties of 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine?
1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine has a molecular weight of 314.52 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dicyclohexyl-4-propylbenzene-1,3-diamine is sourced from PubChem (CID 90852718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).