4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline

C16H18BrClN2 — CID 115595283

IUPAC4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H18BrClN2/c1-20(2)15-7-3-12(4-8-15)10-19-11-13-5-6-14(17)9-16(13)18/h3-9,19H,10-11H2,1-2H3
InChIKeyAPUSXJJBIZYIAL-UHFFFAOYSA-N
MW353.69 g/mol
LogP4.46
Rot. Bonds5

About 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline

4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline (PubChem CID 115595283) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline
PubChem CID115595283
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC Name4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H18BrClN2/c1-20(2)15-7-3-12(4-8-15)10-19-11-13-5-6-14(17)9-16(13)18/h3-9,19H,10-11H2,1-2H3
InChIKeyAPUSXJJBIZYIAL-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 54.46
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'}

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Related Compounds

4-[[(2-bromophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28679649
4-[[(2,6-dichlorophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28538578
4-[2-(4-bromo-2-chlorophenyl)-1-hydrazinylethyl]-N,N-dimethylaniline
CID 105335141
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol
CID 103953108
N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
CID 115651408
4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 62123655
4-[[(2-chloro-4-methylphenyl)methylamino]methyl]phenol
CID 106863298
2-bromo-6-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenol
CID 61390527
N-[(2,4-dichlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 103602762
N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
CID 115651584

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline (CID 115595283) is 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline?
The InChIKey is APUSXJJBIZYIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-20(2)15-7-3-12(4-8-15)10-19-11-13-5-6-14(17)9-16(13)18/h3-9,19H,10-11H2,1-2H3.
What are the key properties of 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline?
4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline has a molecular weight of 353.69 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 115595283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).