3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine

C15H17BrN2 — CID 112647329

IUPAC3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
SMILESCc1cc(N)cc(N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C15H17BrN2/c1-11-7-13(17)9-14(8-11)18(2)10-12-5-3-4-6-15(12)16/h3-9H,10,17H2,1-2H3
InChIKeyFEQJZJRCBALWFH-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.98
Rot. Bonds3

About 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine

3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine (PubChem CID 112647329) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
PubChem CID112647329
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
SMILESCc1cc(N)cc(N(C)Cc2ccccc2Br)c1
InChIInChI=1S/C15H17BrN2/c1-11-7-13(17)9-14(8-11)18(2)10-12-5-3-4-6-15(12)16/h3-9H,10,17H2,1-2H3
InChIKeyFEQJZJRCBALWFH-UHFFFAOYSA-N
XLogP3.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(N,3,5-trimethylanilino)methyl]aniline
CID 115297680
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80725040
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
CID 62003155
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
4-(aminomethyl)-3-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 107274766
3-[(N,3,5-trimethylanilino)methyl]pyridin-2-amine
CID 62465010
4-(aminomethyl)-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 61416417
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
1-N-[(2-bromophenyl)methyl]-1-N,3-dimethylbenzene-1,2-diamine
CID 114041193
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80794592

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine (CID 112647329) is 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine is Cc1cc(N)cc(N(C)Cc2ccccc2Br)c1.
What is the InChIKey of 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine?
The InChIKey is FEQJZJRCBALWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c1-11-7-13(17)9-14(8-11)18(2)10-12-5-3-4-6-15(12)16/h3-9H,10,17H2,1-2H3.
What are the key properties of 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine?
3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine has a molecular weight of 305.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 112647329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).