N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine

C13H19Br2N — CID 80672295

IUPACN-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1ccccc1Br
InChIInChI=1S/C13H19Br2N/c1-2-3-9-16(10-8-14)11-12-6-4-5-7-13(12)15/h4-7H,2-3,8-11H2,1H3
InChIKeyLZLXAQUIQJTPCY-UHFFFAOYSA-N
MW349.11 g/mol
LogP4.45
Rot. Bonds7

About N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine

N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine (PubChem CID 80672295) has the molecular formula C13H19Br2N and a molecular weight of 349.11 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
PubChem CID80672295
Molecular FormulaC13H19Br2N
Molecular Weight349.11 g/mol
Exact Mass346.99
IUPAC NameN-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine
SMILESCCCCN(CCBr)Cc1ccccc1Br
InChIInChI=1S/C13H19Br2N/c1-2-3-9-16(10-8-14)11-12-6-4-5-7-13(12)15/h4-7H,2-3,8-11H2,1H3
InChIKeyLZLXAQUIQJTPCY-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 54.45
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-bromophenyl)methyl]-2-ethoxy-N-(2-ethoxyethyl)ethanamine
CID 82959881
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]-2,2-difluoroethanamine
CID 107487664
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]butan-1-amine
CID 80672475
N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
CID 80673329
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
CID 82135603
[3-bromo-4-[(dibutylamino)methyl]phenyl]methanol
CID 11624042
3-[(dibutylamino)methyl]benzene-1,2-diol
CID 15553610
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
CID 62556809

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine (CID 80672295) is N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine is CCCCN(CCBr)Cc1ccccc1Br.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine?
The InChIKey is LZLXAQUIQJTPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2N/c1-2-3-9-16(10-8-14)11-12-6-4-5-7-13(12)15/h4-7H,2-3,8-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine?
N-(2-bromoethyl)-N-[(2-bromophenyl)methyl]butan-1-amine has a molecular weight of 349.11 g/mol, XLogP of 4.45, 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-[(2-bromophenyl)methyl]butan-1-amine is sourced from PubChem (CID 80672295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).