N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline

C17H19BrClN — CID 118349194

IUPACN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline
SMILESCc1cc(N(C)C(C)c2ccc(C)c(Br)c2)ccc1Cl
InChIInChI=1S/C17H19BrClN/c1-11-5-6-14(10-16(11)18)13(3)20(4)15-7-8-17(19)12(2)9-15/h5-10,13H,1-4H3
InChIKeyXYBZPYGJBDPUKL-UHFFFAOYSA-N
MW352.70 g/mol
LogP5.92
Rot. Bonds3

About N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline

N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline (PubChem CID 118349194) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline
PubChem CID118349194
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC NameN-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline
SMILESCc1cc(N(C)C(C)c2ccc(C)c(Br)c2)ccc1Cl
InChIInChI=1S/C17H19BrClN/c1-11-5-6-14(10-16(11)18)13(3)20(4)15-7-8-17(19)12(2)9-15/h5-10,13H,1-4H3
InChIKeyXYBZPYGJBDPUKL-UHFFFAOYSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-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

1-Benzyl-4-[3-bromo-4-chloro-5-(1-fluoropropyl)phenyl]piperazine
CID 21708084
3-bromo-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
CID 59393842
3-bromo-N-[1-(4-chloro-3-methylphenyl)propyl]-4-fluoro-N-methylaniline
CID 72286617
2-(3-bromo-4-methylphenyl)-2-[4-chloro-N-ethyl-3-(trifluoromethyl)anilino]ethanol
CID 118349164
N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)aniline
CID 118349165
2-[N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-3-(trifluoromethyl)anilino]ethanol
CID 118349167
4-bromo-N-(4-chloro-3-methylphenyl)-N-ethyl-6-fluoro-2,3-dihydro-1H-inden-1-amine
CID 118349179
4-bromo-N-(4-chloro-3-methylphenyl)-N-ethyl-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 118349200
4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 118349269
4-bromo-N-(4-chloro-3-methylphenyl)-5-fluoro-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 118349277
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-N-ethyl-3-methylaniline
CID 118349281
N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N-ethyl-3-(trifluoromethyl)aniline
CID 118349282

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline?
The IUPAC name of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline (CID 118349194) is N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline.
What is the SMILES notation for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline?
The canonical SMILES for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline is Cc1cc(N(C)C(C)c2ccc(C)c(Br)c2)ccc1Cl.
What is the InChIKey of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline?
The InChIKey is XYBZPYGJBDPUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-11-5-6-14(10-16(11)18)13(3)20(4)15-7-8-17(19)12(2)9-15/h5-10,13H,1-4H3.
What are the key properties of N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline?
N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline has a molecular weight of 352.70 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylphenyl)ethyl]-4-chloro-N,3-dimethylaniline is sourced from PubChem (CID 118349194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).