3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine

C13H19ClN2 — CID 104834104

IUPAC3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCC1CCCCC1
InChIInChI=1S/C13H19ClN2/c14-11-7-4-8-12(13(11)15)16-9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9,15H2
InChIKeyKXHWFXBECNSHDC-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.91
Rot. Bonds3

About 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine

3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine (PubChem CID 104834104) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
PubChem CID104834104
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCC1CCCCC1
InChIInChI=1S/C13H19ClN2/c14-11-7-4-8-12(13(11)15)16-9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9,15H2
InChIKeyKXHWFXBECNSHDC-UHFFFAOYSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.91
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-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 113458634
2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
3-chloro-1-N-(cyclohexylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739757
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
2-chloro-6-(cyclopentylmethylamino)benzoic acid
CID 62710285
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
1-N-(cyclopropylmethyl)-3-fluorobenzene-1,2-diamine
CID 60783209
2-amino-3-(cyclobutylmethylamino)benzamide
CID 115544780
2-amino-3-chloro-N-(cyclopentylmethyl)benzamide
CID 115540050
1-N-(cyclobutylmethyl)-3-propan-2-yloxybenzene-1,2-diamine
CID 113393307
1-[(2-amino-3-chloroanilino)methyl]cyclohexan-1-ol
CID 104834640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine (CID 104834104) is 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine is Nc1c(Cl)cccc1NCC1CCCCC1.
What is the InChIKey of 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine?
The InChIKey is KXHWFXBECNSHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c14-11-7-4-8-12(13(11)15)16-9-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9,15H2.
What are the key properties of 3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine?
3-chloro-1-N-(cyclohexylmethyl)benzene-1,2-diamine has a molecular weight of 238.76 g/mol, XLogP of 3.91, 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-(cyclohexylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 104834104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).