N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine

C16H18BrFN2 — CID 43364608

IUPACN-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1ccccc1)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN2/c1-20(11-12-5-3-2-4-6-12)16(10-19)14-8-7-13(17)9-15(14)18/h2-9,16H,10-11,19H2,1H3
InChIKeyMCWAWAORYDEFQT-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.72
Rot. Bonds5

About N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine

N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 43364608) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
PubChem CID43364608
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC NameN-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1ccccc1)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN2/c1-20(11-12-5-3-2-4-6-12)16(10-19)14-8-7-13(17)9-15(14)18/h2-9,16H,10-11,19H2,1H3
InChIKeyMCWAWAORYDEFQT-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine 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

1-(4-bromo-2-fluorophenyl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413518
N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61415951
N-[(4-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842949
N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842951
1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
N-benzyl-1-(2-bromophenyl)-N-methylethane-1,2-diamine
CID 24694407
1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81059193
1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine
CID 54883966
N-benzyl-1-(5-bromo-2-fluorophenyl)-N-ethylethane-1,2-diamine
CID 43126076
1-(4-bromo-2-fluorophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 43364611
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211967
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine (CID 43364608) is N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine is CN(Cc1ccccc1)C(CN)c1ccc(Br)cc1F.
What is the InChIKey of N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is MCWAWAORYDEFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-20(11-12-5-3-2-4-6-12)16(10-19)14-8-7-13(17)9-15(14)18/h2-9,16H,10-11,19H2,1H3.
What are the key properties of N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine?
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 337.24 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 43364608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).