4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline

C17H21BrN2 — CID 115875937

IUPAC4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
SMILESCc1ccc(CNCc2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C17H21BrN2/c1-13-4-5-15(10-17(13)18)12-19-11-14-6-8-16(9-7-14)20(2)3/h4-10,19H,11-12H2,1-3H3
InChIKeyMKEQUMHYCTVJDW-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.11
Rot. Bonds5

About 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline

4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline (PubChem CID 115875937) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
PubChem CID115875937
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
SMILESCc1ccc(CNCc2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C17H21BrN2/c1-13-4-5-15(10-17(13)18)12-19-11-14-6-8-16(9-7-14)20(2)3/h4-10,19H,11-12H2,1-3H3
InChIKeyMKEQUMHYCTVJDW-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline 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-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]-N,N-dimethylaniline
CID 62085887
4-[[(2-bromophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28679649
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 62123655

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline (CID 115875937) is 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline is Cc1ccc(CNCc2ccc(N(C)C)cc2)cc1Br.
What is the InChIKey of 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline?
The InChIKey is MKEQUMHYCTVJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13-4-5-15(10-17(13)18)12-19-11-14-6-8-16(9-7-14)20(2)3/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline?
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline has a molecular weight of 333.27 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 115875937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).