2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine

C15H16BrClN2 — CID 55187118

IUPAC2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(N)cc1Br
InChIInChI=1S/C15H16BrClN2/c1-10(11-4-3-5-12(17)8-11)19(2)15-7-6-13(18)9-14(15)16/h3-10H,18H2,1-2H3
InChIKeyDTZIZNGBAKXSGC-UHFFFAOYSA-N
MW339.66 g/mol
LogP4.88
Rot. Bonds3

About 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine

2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 55187118) has the molecular formula C15H16BrClN2 and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
PubChem CID55187118
Molecular FormulaC15H16BrClN2
Molecular Weight339.66 g/mol
Exact Mass338.02
IUPAC Name2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(N)cc1Br
InChIInChI=1S/C15H16BrClN2/c1-10(11-4-3-5-12(17)8-11)19(2)15-7-6-13(18)9-14(15)16/h3-10H,18H2,1-2H3
InChIKeyDTZIZNGBAKXSGC-UHFFFAOYSA-N
XLogP4.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.66
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzamide
CID 62979796
3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 82787154
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-diamine
CID 62979678
4-(aminomethyl)-2-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63087520
6-bromo-2-N-[1-(3-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 116796862
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79881400
N-[1-(3-aminophenyl)ethyl]-3-bromo-N-methylpyridin-4-amine
CID 113452094
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine (CID 55187118) is 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine is CC(c1cccc(Cl)c1)N(C)c1ccc(N)cc1Br.
What is the InChIKey of 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is DTZIZNGBAKXSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2/c1-10(11-4-3-5-12(17)8-11)19(2)15-7-6-13(18)9-14(15)16/h3-10H,18H2,1-2H3.
What are the key properties of 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine?
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 339.66 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 55187118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).