2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline

C16H19BrN2 — CID 43168955

IUPAC2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
SMILESCCN(Cc1ccccc1)Cc1c(N)cccc1Br
InChIInChI=1S/C16H19BrN2/c1-2-19(11-13-7-4-3-5-8-13)12-14-15(17)9-6-10-16(14)18/h3-10H,2,11-12,18H2,1H3
InChIKeyVWMPVEQULWAZKR-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.05
Rot. Bonds5

About 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline

2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline (PubChem CID 43168955) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline.

Molecular Properties

Compound Name2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
PubChem CID43168955
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
SMILESCCN(Cc1ccccc1)Cc1c(N)cccc1Br
InChIInChI=1S/C16H19BrN2/c1-2-19(11-13-7-4-3-5-8-13)12-14-15(17)9-6-10-16(14)18/h3-10H,2,11-12,18H2,1H3
InChIKeyVWMPVEQULWAZKR-UHFFFAOYSA-N
XLogP4.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline 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

2-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 43587163
1-[(2-amino-6-bromophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79384296
N-benzyl-N-[(2-bromophenyl)methyl]ethanamine
CID 55027071
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
N-[(2-bromo-6-chlorophenyl)methyl]-N-ethylethanamine
CID 125116042
N-benzyl-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 54940208
2-(aminomethyl)-N-benzyl-3-bromo-N-methylaniline
CID 114879429

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline?
The IUPAC name of 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline (CID 43168955) is 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline.
What is the SMILES notation for 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline?
The canonical SMILES for 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline is CCN(Cc1ccccc1)Cc1c(N)cccc1Br.
What is the InChIKey of 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline?
The InChIKey is VWMPVEQULWAZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-2-19(11-13-7-4-3-5-8-13)12-14-15(17)9-6-10-16(14)18/h3-10H,2,11-12,18H2,1H3.
What are the key properties of 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline?
2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline has a molecular weight of 319.25 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline is sourced from PubChem (CID 43168955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).