3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine

C14H15ClN2O — CID 55091841

IUPAC3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
SMILESCOc1ccc(Nc2cc(N)ccc2C)cc1Cl
InChIInChI=1S/C14H15ClN2O/c1-9-3-4-10(16)7-13(9)17-11-5-6-14(18-2)12(15)8-11/h3-8,17H,16H2,1-2H3
InChIKeySUYBFEPPFFDTTO-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.98
Rot. Bonds3

About 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine

3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine (PubChem CID 55091841) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
PubChem CID55091841
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
SMILESCOc1ccc(Nc2cc(N)ccc2C)cc1Cl
InChIInChI=1S/C14H15ClN2O/c1-9-3-4-10(16)7-13(9)17-11-5-6-14(18-2)12(15)8-11/h3-8,17H,16H2,1-2H3
InChIKeySUYBFEPPFFDTTO-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

3-N-(4-methoxy-3-methylphenyl)-4-methylbenzene-1,3-diamine
CID 55091364
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 107571479
5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide
CID 100650292
4-N-(3-chloro-4-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55233537
2-N-(3-chloro-4-methoxyphenyl)-3-methylbenzene-1,2-diamine
CID 113333668
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
4-N-(3-chloro-4-methoxyphenyl)-5-methylpyrimidine-4,6-diamine
CID 80763406
3-N-(2,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62588272
N-(3-chloro-4-methoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808244

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine (CID 55091841) is 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine is COc1ccc(Nc2cc(N)ccc2C)cc1Cl.
What is the InChIKey of 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine?
The InChIKey is SUYBFEPPFFDTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-3-4-10(16)7-13(9)17-11-5-6-14(18-2)12(15)8-11/h3-8,17H,16H2,1-2H3.
What are the key properties of 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine?
3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-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 3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 55091841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).