N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine

C15H24BrN — CID 80672511

IUPACN-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H24BrN/c1-4-5-9-17(10-8-16)12-15-7-6-13(2)14(3)11-15/h6-7,11H,4-5,8-10,12H2,1-3H3
InChIKeyVIQDLXYAXMDUOL-UHFFFAOYSA-N
MW298.27 g/mol
LogP4.30
Rot. Bonds7

About N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine

N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine (PubChem CID 80672511) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine
PubChem CID80672511
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC NameN-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H24BrN/c1-4-5-9-17(10-8-16)12-15-7-6-13(2)14(3)11-15/h6-7,11H,4-5,8-10,12H2,1-3H3
InChIKeyVIQDLXYAXMDUOL-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.30
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

N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604779
N-butyl-N-[(4-iodophenyl)methyl]butan-1-amine
CID 65478140
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389227
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63388974
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine (CID 80672511) is N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine is CCCCN(CCBr)Cc1ccc(C)c(C)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine?
The InChIKey is VIQDLXYAXMDUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-4-5-9-17(10-8-16)12-15-7-6-13(2)14(3)11-15/h6-7,11H,4-5,8-10,12H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine?
N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine has a molecular weight of 298.27 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3,4-dimethylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 80672511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).