N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine

C12H17BrClN — CID 115363415

IUPACN-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1cccc(Br)c1
InChIInChI=1S/C12H17BrClN/c1-12(2,8-14)9-15-7-10-4-3-5-11(13)6-10/h3-6,15H,7-9H2,1-2H3
InChIKeyYYJHMGXKPYQJNL-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.80
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine

N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine (PubChem CID 115363415) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
PubChem CID115363415
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC NameN-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
SMILESCC(C)(CCl)CNCc1cccc(Br)c1
InChIInChI=1S/C12H17BrClN/c1-12(2,8-14)9-15-7-10-4-3-5-11(13)6-10/h3-6,15H,7-9H2,1-2H3
InChIKeyYYJHMGXKPYQJNL-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine 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

3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
N-[(3-bromophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940760
3-[(3-bromophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582736
N-[(3-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65024298
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363530
(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine
CID 107898843
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
CID 106140086
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
1-(3-bromophenyl)-N-[(3,5-dimethylphenyl)methyl]methanamine
CID 54984173
3-chloro-N-[(3,5-difluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105409055
1-(3-bromophenyl)-N-chloromethanamine
CID 90399369

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine (CID 115363415) is N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine is CC(C)(CCl)CNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
The InChIKey is YYJHMGXKPYQJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-12(2,8-14)9-15-7-10-4-3-5-11(13)6-10/h3-6,15H,7-9H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine?
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine has a molecular weight of 290.63 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 115363415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).