N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine

C12H17BrClN — CID 80680270

IUPACN-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine
SMILESCCCN(CCBr)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H17BrClN/c1-2-8-15(9-7-13)10-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyKAWXJEUHNRBNTI-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.95
Rot. Bonds6

About N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine

N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine (PubChem CID 80680270) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine
PubChem CID80680270
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC NameN-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine
SMILESCCCN(CCBr)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H17BrClN/c1-2-8-15(9-7-13)10-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyKAWXJEUHNRBNTI-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
CID 12861903
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N-[2-(4-chlorophenyl)ethyl]-N-(2-phenylethyl)propan-1-amine
CID 11370098
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
4-[(dipropylamino)methyl]benzoyl chloride
CID 15662524
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-N-ethylethanamine
CID 107887497
N-[[3,5-bis[(dipropylamino)methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 141138330
2-bromo-N-(2-bromoethyl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 46934127
N,N-dibenzylpropan-1-amine
CID 10840212
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 80679564

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine (CID 80680270) is N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine is CCCN(CCBr)Cc1ccc(Cl)cc1.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine?
The InChIKey is KAWXJEUHNRBNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-2-8-15(9-7-13)10-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine?
N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine has a molecular weight of 290.63 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4-chlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 80680270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).