4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine

C21H34N2 — CID 87525753

IUPAC4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine
SMILESCCc1c(N)c(C)c(N)c(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C21H34N2/c1-3-17-18(15-10-6-4-7-11-15)19(16-12-8-5-9-13-16)21(23)14(2)20(17)22/h15-16H,3-13,22-23H2,1-2H3
InChIKeyNATUKJYGSFIYOM-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.82
Rot. Bonds3

About 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine

4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine (PubChem CID 87525753) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine
PubChem CID87525753
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine
SMILESCCc1c(N)c(C)c(N)c(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C21H34N2/c1-3-17-18(15-10-6-4-7-11-15)19(16-12-8-5-9-13-16)21(23)14(2)20(17)22/h15-16H,3-13,22-23H2,1-2H3
InChIKeyNATUKJYGSFIYOM-UHFFFAOYSA-N
XLogP5.82
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dicyclohexyl-4-ethylbenzene-1,3-diamine
CID 87526136
4,5-dicyclohexyl-2-methyl-6-prop-1-enylbenzene-1,3-diamine
CID 87526120
2-cyclohexyl-6-ethyl-5-methylpyrimidin-4-amine
CID 63559786
3-cyclohexyl-4,5-dimethylthiophen-2-amine
CID 82366166
4,5-diethyl-3,6-dimethylbenzene-1,2-diamine
CID 174838412
1,4-dicyclopropyl-2-ethyl-5,6-diiodo-3-methylbenzene
CID 139393975
2-cyclobutyl-6-ethyl-5-methylpyrimidin-4-amine
CID 64985726
4-chloro-2-cyclooctyl-5-ethyl-6-methylpyrimidine
CID 80602537
1-(bromomethyl)-5-cyclohexyl-2,3,4-trifluoro-6-methylbenzene
CID 174885593
1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene
CID 175693935
3-cyclohexyl-4-methyl-2,5-bis(2-methylbutan-2-yl)thiophene
CID 71081701
2-(2-cyclohexyl-4,6-diethylpyrimidin-5-yl)ethanamine
CID 79219146

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine?
The IUPAC name of 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine (CID 87525753) is 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine?
The canonical SMILES for 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine is CCc1c(N)c(C)c(N)c(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine?
The InChIKey is NATUKJYGSFIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2/c1-3-17-18(15-10-6-4-7-11-15)19(16-12-8-5-9-13-16)21(23)14(2)20(17)22/h15-16H,3-13,22-23H2,1-2H3.
What are the key properties of 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine?
4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine has a molecular weight of 314.52 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclohexyl-6-ethyl-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 87525753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).