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

C14H15BrN2 — CID 65343098

IUPAC4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(Br)ccc2N)cc1
InChIInChI=1S/C14H15BrN2/c1-10-2-4-11(5-3-10)9-17-14-8-12(15)6-7-13(14)16/h2-8,17H,9,16H2,1H3
InChIKeyGAFWZASZYHHGAO-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.95
Rot. Bonds3

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

4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 65343098) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID65343098
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CNc2cc(Br)ccc2N)cc1
InChIInChI=1S/C14H15BrN2/c1-10-2-4-11(5-3-10)9-17-14-8-12(15)6-7-13(14)16/h2-8,17H,9,16H2,1H3
InChIKeyGAFWZASZYHHGAO-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.95
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
4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
4-bromo-1-N,1-N-dimethyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43231807
N-[(4-aminophenyl)methyl]-5-bromo-2-methylaniline
CID 115212391
4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 65342517
2-bromo-N-[(4-bromophenyl)methyl]-5-methylaniline
CID 82762026
4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 65342229
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
2-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126339
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
2-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
4-bromo-2-N-(2-methylbutyl)benzene-1,2-diamine
CID 65342354

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (CID 65343098) is 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is Cc1ccc(CNc2cc(Br)ccc2N)cc1.
What is the InChIKey of 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is GAFWZASZYHHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2/c1-10-2-4-11(5-3-10)9-17-14-8-12(15)6-7-13(14)16/h2-8,17H,9,16H2,1H3.
What are the key properties of 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 291.19 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 65343098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).