N-[(3-bromophenyl)methyl]aniline;hydrochloride

C13H13BrClN — CID 69090735

IUPACN-[(3-bromophenyl)methyl]aniline;hydrochloride
SMILESBrc1cccc(CNc2ccccc2)c1.Cl
InChIInChI=1S/C13H12BrN.ClH/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13;/h1-9,15H,10H2;1H
InChIKeyMERXTWJEZJQJJE-UHFFFAOYSA-N
MW298.61 g/mol
LogP4.48
Rot. Bonds3

About N-[(3-bromophenyl)methyl]aniline;hydrochloride

N-[(3-bromophenyl)methyl]aniline;hydrochloride (PubChem CID 69090735) has the molecular formula C13H13BrClN and a molecular weight of 298.61 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]aniline;hydrochloride
PubChem CID69090735
Molecular FormulaC13H13BrClN
Molecular Weight298.61 g/mol
Exact Mass296.99
IUPAC NameN-[(3-bromophenyl)methyl]aniline;hydrochloride
SMILESBrc1cccc(CNc2ccccc2)c1.Cl
InChIInChI=1S/C13H12BrN.ClH/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13;/h1-9,15H,10H2;1H
InChIKeyMERXTWJEZJQJJE-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(3-bromophenyl)methyl]aniline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
3-bromo-N-(naphthalen-2-ylmethyl)aniline
CID 28555096
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
CID 163931246
CID 163931246
N-benzyl-3,5-dibromoaniline
CID 10640949
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933
N-[(3-bromophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943060
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
N-[(3-bromophenyl)methylsulfamoyl]aniline
CID 166696368
N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
CID 43733262
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]aniline;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]aniline;hydrochloride (CID 69090735) is N-[(3-bromophenyl)methyl]aniline;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]aniline;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]aniline;hydrochloride is Brc1cccc(CNc2ccccc2)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]aniline;hydrochloride?
The InChIKey is MERXTWJEZJQJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN.ClH/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13;/h1-9,15H,10H2;1H.
What are the key properties of N-[(3-bromophenyl)methyl]aniline;hydrochloride?
N-[(3-bromophenyl)methyl]aniline;hydrochloride has a molecular weight of 298.61 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]aniline;hydrochloride is sourced from PubChem (CID 69090735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).