1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine

C22H36N2 — CID 67054856

IUPAC1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine
SMILESCCCCNc1cccc(N(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C22H36N2/c1-2-3-17-23-19-11-10-16-22(18-19)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h10-11,16,18,20-21,23H,2-9,12-15,17H2,1H3
InChIKeyOZXMQXJSFCLKEU-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.37
Rot. Bonds7

About 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine

1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine (PubChem CID 67054856) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine
PubChem CID67054856
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine
SMILESCCCCNc1cccc(N(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C22H36N2/c1-2-3-17-23-19-11-10-16-22(18-19)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h10-11,16,18,20-21,23H,2-9,12-15,17H2,1H3
InChIKeyOZXMQXJSFCLKEU-UHFFFAOYSA-N
XLogP6.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 7573
N-Ethylaniline
CID 7670
N-Isopropylaniline
CID 13032
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N1-Cyclohexyl-N4-phenyl-1,4-benzenediamine
CID 92093
N-Butylaniline
CID 14310
N,N'-Diphenylethylenediamine
CID 67422
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
N,N'-bis(1,4-dimethylpentyl)-p-phenylenediamine
CID 18320
N-Cyclohexylaniline
CID 74567
N-(1-Methylheptyl)-N'-phenyl-p-phenylenediamine
CID 85821
1,2-Ethanediamine, N1,N1-diethyl-N2-phenyl-
CID 74271

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine?
The IUPAC name of 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine (CID 67054856) is 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine?
The canonical SMILES for 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine is CCCCNc1cccc(N(C2CCCCC2)C2CCCCC2)c1.
What is the InChIKey of 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine?
The InChIKey is OZXMQXJSFCLKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2/c1-2-3-17-23-19-11-10-16-22(18-19)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h10-11,16,18,20-21,23H,2-9,12-15,17H2,1H3.
What are the key properties of 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine?
1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine has a molecular weight of 328.54 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N,3-N-dicyclohexylbenzene-1,3-diamine is sourced from PubChem (CID 67054856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).