4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine

C16H19ClN2O2 — CID 115468478

IUPAC4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
SMILESCOc1ccc(CCNc2cc(Cl)ccc2N)cc1OC
InChIInChI=1S/C16H19ClN2O2/c1-20-15-6-3-11(9-16(15)21-2)7-8-19-14-10-12(17)4-5-13(14)18/h3-6,9-10,19H,7-8,18H2,1-2H3
InChIKeyOAGWKPPTXCZZFL-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.59
Rot. Bonds6

About 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine

4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine (PubChem CID 115468478) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
PubChem CID115468478
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
SMILESCOc1ccc(CCNc2cc(Cl)ccc2N)cc1OC
InChIInChI=1S/C16H19ClN2O2/c1-20-15-6-3-11(9-16(15)21-2)7-8-19-14-10-12(17)4-5-13(14)18/h3-6,9-10,19H,7-8,18H2,1-2H3
InChIKeyOAGWKPPTXCZZFL-UHFFFAOYSA-N
XLogP3.59
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 47824686
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
4-chloro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 115468497
2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 115126408
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
3-(4-chloro-2-methylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 109027769
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83001192
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
6-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridazin-3-amine
CID 6412777
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22541725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine (CID 115468478) is 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine is COc1ccc(CCNc2cc(Cl)ccc2N)cc1OC.
What is the InChIKey of 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine?
The InChIKey is OAGWKPPTXCZZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-20-15-6-3-11(9-16(15)21-2)7-8-19-14-10-12(17)4-5-13(14)18/h3-6,9-10,19H,7-8,18H2,1-2H3.
What are the key properties of 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine?
4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine has a molecular weight of 306.79 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115468478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).