1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine

C17H22ClN3 — CID 106817330

IUPAC1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
SMILESCCN(Cc1ccncc1)C(CN)c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-21(12-14-6-8-20-9-7-14)17(11-19)15-5-4-13(2)16(18)10-15/h4-10,17H,3,11-12,19H2,1-2H3
InChIKeyJUCOPAIASUSTPD-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.57
Rot. Bonds6

About 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine

1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine (PubChem CID 106817330) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
PubChem CID106817330
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
SMILESCCN(Cc1ccncc1)C(CN)c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H22ClN3/c1-3-21(12-14-6-8-20-9-7-14)17(11-19)15-5-4-13(2)16(18)10-15/h4-10,17H,3,11-12,19H2,1-2H3
InChIKeyJUCOPAIASUSTPD-UHFFFAOYSA-N
XLogP3.57
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(4-ethylphenyl)-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450895
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
N-ethyl-1-phenyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 61450546
1-(3-chloro-4-methylphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 106817250
1-(4-chlorothiophen-2-yl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 79426512
1-(3,4-dimethylphenyl)-N,N-diethylethane-1,2-diamine
CID 43753439
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 106817297
1-(3,4-dichlorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273492
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
CID 81145758
1-(3,5-dichlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 60790409
1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 106817491
1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
CID 106817357

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine (CID 106817330) is 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine is CCN(Cc1ccncc1)C(CN)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine?
The InChIKey is JUCOPAIASUSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-21(12-14-6-8-20-9-7-14)17(11-19)15-5-4-13(2)16(18)10-15/h4-10,17H,3,11-12,19H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine?
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine has a molecular weight of 303.84 g/mol, XLogP of 3.57, 6 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-ethyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 106817330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).