1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine

C13H12BrClN2 — CID 14953000

IUPAC1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H12BrClN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,17H,8,16H2
InChIKeyVYJNNCWHGAAUQW-UHFFFAOYSA-N
MW311.61 g/mol
LogP4.30
Rot. Bonds3

About 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine

1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine (PubChem CID 14953000) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
PubChem CID14953000
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC Name1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
SMILESNc1cc(Cl)ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H12BrClN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,17H,8,16H2
InChIKeyVYJNNCWHGAAUQW-UHFFFAOYSA-N
XLogP4.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 65343289
3-amino-4-[(4-bromophenyl)methylamino]phenol
CID 90415269
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 15680100
2-bromo-4-chloro-N-[(4-iodophenyl)methyl]aniline
CID 81270333
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
3-amino-4-[(4-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 82991282
4-bromo-1-N-[2-(2,4-dichlorophenyl)ethyl]benzene-1,2-diamine
CID 28903733

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine (CID 14953000) is 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine is Nc1cc(Cl)ccc1NCc1ccc(Br)cc1.
What is the InChIKey of 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine?
The InChIKey is VYJNNCWHGAAUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c14-10-3-1-9(2-4-10)8-17-13-6-5-11(15)7-12(13)16/h1-7,17H,8,16H2.
What are the key properties of 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine?
1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine has a molecular weight of 311.61 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine is sourced from PubChem (CID 14953000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).