3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine

C14H15ClN2O — CID 80723730

IUPAC3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-9-3-4-14(13(15)5-9)17-11-6-10(16)7-12(8-11)18-2/h3-8,17H,16H2,1-2H3
InChIKeyHIVNNENRSZEXPQ-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.98
Rot. Bonds3

About 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine

3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine (PubChem CID 80723730) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
PubChem CID80723730
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(Nc2ccc(C)cc2Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-9-3-4-14(13(15)5-9)17-11-6-10(16)7-12(8-11)18-2/h3-8,17H,16H2,1-2H3
InChIKeyHIVNNENRSZEXPQ-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-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
3-N-(2-chloro-4-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80721829
3-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-methoxybenzene-1,3-diamine
CID 80739420
3-N-(2-chloro-3-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 114251434
3-N-(2,6-dichlorophenyl)-5-methoxybenzene-1,3-diamine
CID 80735790
1-N-(2-chloro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 115124931
5-methoxy-3-N-(2-methoxyphenyl)benzene-1,3-diamine
CID 80722898
3-N-(3-bromo-5-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 107581916
3-N-(5-fluoro-2-methylphenyl)-5-methoxybenzene-1,3-diamine
CID 80722407
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
3-N-(4-bromo-2-chlorophenyl)-5-ethoxybenzene-1,3-diamine
CID 80722933

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine (CID 80723730) is 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(Nc2ccc(C)cc2Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is HIVNNENRSZEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-3-4-14(13(15)5-9)17-11-6-10(16)7-12(8-11)18-2/h3-8,17H,16H2,1-2H3.
What are the key properties of 3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine?
3-N-(2-chloro-4-methylphenyl)-5-methoxybenzene-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-(2-chloro-4-methylphenyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80723730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).