N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine

C19H24BrN — CID 80680300

IUPACN-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCC(C)c1ccc(CN(CCBr)Cc2ccccc2)cc1
InChIInChI=1S/C19H24BrN/c1-16(2)19-10-8-18(9-11-19)15-21(13-12-20)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
InChIKeyHMEUNOZHBZHAHW-UHFFFAOYSA-N
MW346.31 g/mol
LogP5.21
Rot. Bonds7

About N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine

N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine (PubChem CID 80680300) has the molecular formula C19H24BrN and a molecular weight of 346.31 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
PubChem CID80680300
Molecular FormulaC19H24BrN
Molecular Weight346.31 g/mol
Exact Mass345.11
IUPAC NameN-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
SMILESCC(C)c1ccc(CN(CCBr)Cc2ccccc2)cc1
InChIInChI=1S/C19H24BrN/c1-16(2)19-10-8-18(9-11-19)15-21(13-12-20)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
InChIKeyHMEUNOZHBZHAHW-UHFFFAOYSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 55.21
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-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 80671287
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105409034
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 2056892
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N,N-dibenzyl-3-fluorobutan-1-amine
CID 146026294
N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
CID 80680387
N'-ethyl-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 782609
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 80679693
N-benzyl-2-bromo-N-[(3-methoxyphenyl)methyl]ethanamine
CID 80679001
N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80678771
N,N-dibenzylpropan-1-amine
CID 10840212

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine (CID 80680300) is N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine is CC(C)c1ccc(CN(CCBr)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
The InChIKey is HMEUNOZHBZHAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN/c1-16(2)19-10-8-18(9-11-19)15-21(13-12-20)14-17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3.
What are the key properties of N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine has a molecular weight of 346.31 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 80680300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).