3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine

C16H21ClN2 — CID 123153408

IUPAC3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine
SMILESNc1c(NCC2CC2)ccc(C2=CCCCC2)c1Cl
InChIInChI=1S/C16H21ClN2/c17-15-13(12-4-2-1-3-5-12)8-9-14(16(15)18)19-10-11-6-7-11/h4,8-9,11,19H,1-3,5-7,10,18H2
InChIKeyHWXBTHDNHMVJGC-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.70
Rot. Bonds4

About 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine

3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine (PubChem CID 123153408) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine
PubChem CID123153408
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine
SMILESNc1c(NCC2CC2)ccc(C2=CCCCC2)c1Cl
InChIInChI=1S/C16H21ClN2/c17-15-13(12-4-2-1-3-5-12)8-9-14(16(15)18)19-10-11-6-7-11/h4,8-9,11,19H,1-3,5-7,10,18H2
InChIKeyHWXBTHDNHMVJGC-UHFFFAOYSA-N
XLogP4.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.70
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

1-(2-Chloro-3-ethylphenyl)piperazine
CID 130431277
N2-(3-Chloro-4-methylphenyl)-N1,N1-diethyl-1,2-ethanediamine
CID 75648
6-chloro-N1,5-dimethylbenzene-1,2-diamine
CID 177800918
6-[Amino(cyclopropylmethyl)amino]-2-chloro-3-[4-[(2,2-difluoroethylamino)methyl]phenyl]aniline
CID 123375356
4-but-1-en-2-yl-1-N-[3-(3-chloro-2-fluorophenyl)pent-4-en-2-yl]benzene-1,2-diamine
CID 138646880
3-chloro-1-N-(cyclopropylmethyl)-4-(2-fluorophenyl)benzene-1,2-diamine
CID 144102381
3-chloro-1-N-(cyclopropylmethyl)-4-(4-fluorophenyl)benzene-1,2-diamine
CID 144102406
3-chloro-1-N-(cyclopropylmethyl)-4-[4-[(4-fluoropiperazin-1-yl)methyl]phenyl]benzene-1,2-diamine
CID 144469613
3-chloro-1-N-(cyclopropylmethyl)-4-[4-[(2,2-difluoroethylamino)methyl]phenyl]benzene-1,2-diamine
CID 144469616
[3-Chloro-2-diazenyl-4-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]phenyl]-(cyclopropylmethyl)azanium
CID 144469618
3-chloro-1-N-(cyclopropylmethyl)-4-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]benzene-1,2-diamine
CID 144469630
3-chloro-1-N-(cyclopropylmethyl)-4-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]benzene-1,2-diamine
CID 144469650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine (CID 123153408) is 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine is Nc1c(NCC2CC2)ccc(C2=CCCCC2)c1Cl.
What is the InChIKey of 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine?
The InChIKey is HWXBTHDNHMVJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c17-15-13(12-4-2-1-3-5-12)8-9-14(16(15)18)19-10-11-6-7-11/h4,8-9,11,19H,1-3,5-7,10,18H2.
What are the key properties of 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine?
3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine has a molecular weight of 276.81 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclohexen-1-yl)-1-N-(cyclopropylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 123153408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).