1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine

C17H28ClN3 — CID 106817357

IUPAC1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
SMILESCCN1CCC(N(C)C(CN)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C17H28ClN3/c1-4-21-9-7-15(8-10-21)20(3)17(12-19)14-6-5-13(2)16(18)11-14/h5-6,11,15,17H,4,7-10,12,19H2,1-3H3
InChIKeyYEENTQRDPMRZEZ-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine (PubChem CID 106817357) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
PubChem CID106817357
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC Name1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
SMILESCCN1CCC(N(C)C(CN)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C17H28ClN3/c1-4-21-9-7-15(8-10-21)20(3)17(12-19)14-6-5-13(2)16(18)11-14/h5-6,11,15,17H,4,7-10,12,19H2,1-3H3
InChIKeyYEENTQRDPMRZEZ-UHFFFAOYSA-N
XLogP3.06
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 106817441
1-(3,4-dichlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610889
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 106817331
N-cyclopropyl-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43264750
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 65021918
1-(4-chlorophenyl)-N-cyclopentyl-N-methylethane-1,2-diamine
CID 43267005
4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol
CID 16789742
1-(3-chloro-4-methylphenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 106817310
N-cyclohexyl-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 16783993
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine (CID 106817357) is 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine is CCN1CCC(N(C)C(CN)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine?
The InChIKey is YEENTQRDPMRZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-4-21-9-7-15(8-10-21)20(3)17(12-19)14-6-5-13(2)16(18)11-14/h5-6,11,15,17H,4,7-10,12,19H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine has a molecular weight of 309.89 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 106817357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).