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

C14H15BrN2O — CID 28903349

IUPAC4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCOc1ccc(CNc2ccc(Br)cc2N)cc1
InChIInChI=1S/C14H15BrN2O/c1-18-12-5-2-10(3-6-12)9-17-14-7-4-11(15)8-13(14)16/h2-8,17H,9,16H2,1H3
InChIKeySTCBMXSKRXWSNY-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.65
Rot. Bonds4

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

4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine (PubChem CID 28903349) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
PubChem CID28903349
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCOc1ccc(CNc2ccc(Br)cc2N)cc1
InChIInChI=1S/C14H15BrN2O/c1-18-12-5-2-10(3-6-12)9-17-14-7-4-11(15)8-13(14)16/h2-8,17H,9,16H2,1H3
InChIKeySTCBMXSKRXWSNY-UHFFFAOYSA-N
XLogP3.65
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.65
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

4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115125451
1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
CID 70645632
3-amino-4-[(4-bromophenyl)methylamino]phenol
CID 90415269
1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
CID 14953000
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115125520
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
N-[(4-aminophenyl)methyl]-2-chloro-4-methoxyaniline
CID 115212369

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine (CID 28903349) is 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine is COc1ccc(CNc2ccc(Br)cc2N)cc1.
What is the InChIKey of 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine?
The InChIKey is STCBMXSKRXWSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-18-12-5-2-10(3-6-12)9-17-14-7-4-11(15)8-13(14)16/h2-8,17H,9,16H2,1H3.
What are the key properties of 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine has a molecular weight of 307.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 28903349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).