1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine

C15H17BrN2O — CID 115125046

IUPAC1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
SMILESCOc1ccc(CNc2ccc(C)cc2N)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-10-3-5-14(13(17)7-10)18-9-11-4-6-15(19-2)12(16)8-11/h3-8,18H,9,17H2,1-2H3
InChIKeyMHBWNSZTQGKCKT-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.96
Rot. Bonds4

About 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine

1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine (PubChem CID 115125046) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
PubChem CID115125046
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
SMILESCOc1ccc(CNc2ccc(C)cc2N)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-10-3-5-14(13(17)7-10)18-9-11-4-6-15(19-2)12(16)8-11/h3-8,18H,9,17H2,1-2H3
InChIKeyMHBWNSZTQGKCKT-UHFFFAOYSA-N
XLogP3.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.96
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

2-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126339
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 115126408
2-bromo-4-[(2-methoxy-5-methylanilino)methyl]phenol
CID 63046876
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115125451
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82762114
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120613
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
2-methoxy-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 54865900

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine (CID 115125046) is 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine is COc1ccc(CNc2ccc(C)cc2N)cc1Br.
What is the InChIKey of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine?
The InChIKey is MHBWNSZTQGKCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-10-3-5-14(13(17)7-10)18-9-11-4-6-15(19-2)12(16)8-11/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine?
1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine has a molecular weight of 321.22 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 115125046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).