1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine

C14H15ClN2O — CID 115124931

IUPAC1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc(C)cc2N)c(Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-9-3-5-14(12(16)7-9)17-13-6-4-10(18-2)8-11(13)15/h3-8,17H,16H2,1-2H3
InChIKeyNTFIKKSQUABMSY-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.98
Rot. Bonds3

About 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine

1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine (PubChem CID 115124931) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
PubChem CID115124931
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc(C)cc2N)c(Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-9-3-5-14(12(16)7-9)17-13-6-4-10(18-2)8-11(13)15/h3-8,17H,16H2,1-2H3
InChIKeyNTFIKKSQUABMSY-UHFFFAOYSA-N
XLogP3.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
2-chloro-4-methoxy-N-(4-methoxyphenyl)aniline
CID 139794718
2-chloro-1-N-(4-methoxy-2-methylphenyl)benzene-1,4-diamine
CID 62867858
3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80723730
1-N-(2-bromo-5-chloro-4-methylphenyl)-4-methoxybenzene-1,2-diamine
CID 104722286
(2-chloro-4-methoxyphenyl)hydrazine;hydrochloride
CID 132585199
1-N-(2-methoxy-3,5-dimethylphenyl)-4-methylbenzene-1,2-diamine
CID 115124927
4-chloro-2-N-(2-chloro-4-methylphenyl)benzene-1,2-diamine
CID 115468574
2-N-(2-chloro-5-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004624
4-fluoro-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 62868013
2-chloro-4-N-(2,4-dimethoxyphenyl)-5-methylbenzene-1,4-diamine
CID 115554471
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine (CID 115124931) is 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine is COc1ccc(Nc2ccc(C)cc2N)c(Cl)c1.
What is the InChIKey of 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine?
The InChIKey is NTFIKKSQUABMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-3-5-14(12(16)7-9)17-13-6-4-10(18-2)8-11(13)15/h3-8,17H,16H2,1-2H3.
What are the key properties of 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine?
1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine has a molecular weight of 262.74 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 115124931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).