1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine

C20H28ClN3 — CID 156624426

IUPAC1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine
SMILESCNC1(c2ccccc2Cl)CCCCC1NCCCn1cccc1
InChIInChI=1S/C20H28ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,6-7,9-10,14-15,19,22-23H,4-5,8,11-13,16H2,1H3
InChIKeyGIDDDGWTCICLSQ-UHFFFAOYSA-N
MW345.92 g/mol
LogP4.18
Rot. Bonds7

About 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine

1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine (PubChem CID 156624426) has the molecular formula C20H28ClN3 and a molecular weight of 345.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine
PubChem CID156624426
Molecular FormulaC20H28ClN3
Molecular Weight345.92 g/mol
Exact Mass345.20
IUPAC Name1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine
SMILESCNC1(c2ccccc2Cl)CCCCC1NCCCn1cccc1
InChIInChI=1S/C20H28ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,6-7,9-10,14-15,19,22-23H,4-5,8,11-13,16H2,1H3
InChIKeyGIDDDGWTCICLSQ-UHFFFAOYSA-N
XLogP4.18
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine
CID 118250160
2-N-benzyl-1-(2-chlorophenyl)-1-N-methylcyclohexane-1,2-diamine;dihydrochloride
CID 156624412
1-(2-chloro-4-methoxyphenyl)-2-N-[3-(4,5-dimethyl-1H-imidazol-2-yl)propyl]-1-N-methylcyclohexane-1,2-diamine
CID 118250155
1-(3,4-dichlorophenyl)-2-N-[2-(3,4-difluorophenyl)ethyl]-1-N-methylcyclohexane-1,2-diamine
CID 118250122
N-[[1-(2-chlorophenyl)cycloheptyl]methyl]cyclopropanamine
CID 63516646
N-methyl-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-amine
CID 15107536
2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721154
N-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-4a-amine;hydrochloride
CID 19107108
1-chloro-2-[1-(2-chlorophenyl)cyclopentyl]benzene
CID 142095779
N-[[1-(2-chlorophenyl)-2-methylcyclopentyl]methyl]cyclopropanamine
CID 79678984
(2R)-2-(2-chlorophenyl)-6-methyl-2-(methylamino)cyclohexan-1-one
CID 176774253
tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate
CID 99791802

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine?
The IUPAC name of 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine (CID 156624426) is 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine?
The canonical SMILES for 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine is CNC1(c2ccccc2Cl)CCCCC1NCCCn1cccc1.
What is the InChIKey of 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine?
The InChIKey is GIDDDGWTCICLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3/c1-22-20(17-9-2-3-10-18(17)21)12-5-4-11-19(20)23-13-8-16-24-14-6-7-15-24/h2-3,6-7,9-10,14-15,19,22-23H,4-5,8,11-13,16H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine?
1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine has a molecular weight of 345.92 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-N-methyl-2-N-(3-pyrrol-1-ylpropyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 156624426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).