3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine

C14H21ClN2 — CID 113458634

IUPAC3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CNc2cccc(Cl)c2N)CC1
InChIInChI=1S/C14H21ClN2/c1-10-5-7-11(8-6-10)9-17-13-4-2-3-12(15)14(13)16/h2-4,10-11,17H,5-9,16H2,1H3
InChIKeyYCAQLRWIXIUYKB-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.16
Rot. Bonds3

About 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine

3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine (PubChem CID 113458634) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
PubChem CID113458634
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CNc2cccc(Cl)c2N)CC1
InChIInChI=1S/C14H21ClN2/c1-10-5-7-11(8-6-10)9-17-13-4-2-3-12(15)14(13)16/h2-4,10-11,17H,5-9,16H2,1H3
InChIKeyYCAQLRWIXIUYKB-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.16
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

3-chloro-1-N-(cyclobutylmethyl)benzene-1,2-diamine
CID 104834099
3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
CID 104834104
3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 104833978
1-N-(cyclopropylmethyl)-3-fluorobenzene-1,2-diamine
CID 60783209
3-fluoro-2-iodo-N-[(4-methylcyclohexyl)methyl]aniline
CID 114258327
3-bromo-2-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 107629684
2,6-dichloro-N-(cyclopropylmethyl)aniline
CID 13174436
3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 113458644
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
2-methyl-N-[(4-methylcyclohexyl)methyl]pyridin-3-amine
CID 79042072
1-[(2-amino-3-chloroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 104834643

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine (CID 113458634) is 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine is CC1CCC(CNc2cccc(Cl)c2N)CC1.
What is the InChIKey of 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
The InChIKey is YCAQLRWIXIUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-10-5-7-11(8-6-10)9-17-13-4-2-3-12(15)14(13)16/h2-4,10-11,17H,5-9,16H2,1H3.
What are the key properties of 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine?
3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine has a molecular weight of 252.79 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 113458634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).