N-benzyl-4-(bromomethyl)-N-ethylaniline

C16H18BrN — CID 107079787

IUPACN-benzyl-4-(bromomethyl)-N-ethylaniline
SMILESCCN(Cc1ccccc1)c1ccc(CBr)cc1
InChIInChI=1S/C16H18BrN/c1-2-18(13-15-6-4-3-5-7-15)16-10-8-14(12-17)9-11-16/h3-11H,2,12-13H2,1H3
InChIKeyGUJOHAFMMVDXJD-UHFFFAOYSA-N
MW304.23 g/mol
LogP4.61
Rot. Bonds5

About N-benzyl-4-(bromomethyl)-N-ethylaniline

N-benzyl-4-(bromomethyl)-N-ethylaniline (PubChem CID 107079787) has the molecular formula C16H18BrN and a molecular weight of 304.23 g/mol. Its IUPAC name is N-benzyl-4-(bromomethyl)-N-ethylaniline.

Molecular Properties

Compound NameN-benzyl-4-(bromomethyl)-N-ethylaniline
PubChem CID107079787
Molecular FormulaC16H18BrN
Molecular Weight304.23 g/mol
Exact Mass303.06
IUPAC NameN-benzyl-4-(bromomethyl)-N-ethylaniline
SMILESCCN(Cc1ccccc1)c1ccc(CBr)cc1
InChIInChI=1S/C16H18BrN/c1-2-18(13-15-6-4-3-5-7-15)16-10-8-14(12-17)9-11-16/h3-11H,2,12-13H2,1H3
InChIKeyGUJOHAFMMVDXJD-UHFFFAOYSA-N
XLogP4.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-benzyl-4-(bromomethyl)-N-ethylaniline 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

N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
4-(2-aminoethyl)-N-benzyl-N-ethylaniline
CID 63783223
4-(bromomethyl)-N-ethyl-N-propylaniline
CID 107079955
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
1-[4-[benzyl(ethyl)amino]phenyl]-3-phenylurea
CID 112982864
1-(bromomethyl)-4-ethylbenzene;ethylbenzene
CID 157176611
1-[4-[benzyl(ethyl)amino]phenyl]-2-methylpropan-1-one
CID 39381681
2,6-dibromo-4-[(N-ethylanilino)methyl]aniline
CID 163436090
N,N-dibenzylaniline
CID 139071697
methyl N-[4-[benzyl(ethyl)amino]phenyl]carbamate
CID 112982866
4-[(N-ethylanilino)methyl]-2-methylaniline
CID 28599045

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(bromomethyl)-N-ethylaniline?
The IUPAC name of N-benzyl-4-(bromomethyl)-N-ethylaniline (CID 107079787) is N-benzyl-4-(bromomethyl)-N-ethylaniline.
What is the SMILES notation for N-benzyl-4-(bromomethyl)-N-ethylaniline?
The canonical SMILES for N-benzyl-4-(bromomethyl)-N-ethylaniline is CCN(Cc1ccccc1)c1ccc(CBr)cc1.
What is the InChIKey of N-benzyl-4-(bromomethyl)-N-ethylaniline?
The InChIKey is GUJOHAFMMVDXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN/c1-2-18(13-15-6-4-3-5-7-15)16-10-8-14(12-17)9-11-16/h3-11H,2,12-13H2,1H3.
What are the key properties of N-benzyl-4-(bromomethyl)-N-ethylaniline?
N-benzyl-4-(bromomethyl)-N-ethylaniline has a molecular weight of 304.23 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(bromomethyl)-N-ethylaniline is sourced from PubChem (CID 107079787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).