4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline

C17H19BrClN — CID 107083095

IUPAC4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline
SMILESCc1cc(N(C)C(C)c2cccc(Cl)c2)ccc1CBr
InChIInChI=1S/C17H19BrClN/c1-12-9-17(8-7-15(12)11-18)20(3)13(2)14-5-4-6-16(19)10-14/h4-10,13H,11H2,1-3H3
InChIKeyIUMLYGRUQLHZFJ-UHFFFAOYSA-N
MW352.70 g/mol
LogP5.74
Rot. Bonds4

About 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline

4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline (PubChem CID 107083095) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline
PubChem CID107083095
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC Name4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline
SMILESCc1cc(N(C)C(C)c2cccc(Cl)c2)ccc1CBr
InChIInChI=1S/C17H19BrClN/c1-12-9-17(8-7-15(12)11-18)20(3)13(2)14-5-4-6-16(19)10-14/h4-10,13H,11H2,1-3H3
InChIKeyIUMLYGRUQLHZFJ-UHFFFAOYSA-N
XLogP5.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 55.74
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'}

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Related Compounds

4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63369064
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 62979024
2-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,6-dimethylaniline
CID 107105687
1-[4-[1-(3-chlorophenyl)ethyl-methylamino]-2-hydroxyphenyl]ethanone
CID 79589980
1-[5-[1-(3-chlorophenyl)ethyl-methylamino]-2-pyridinyl]propan-1-ol
CID 115940456
(1S)-1-[5-[1-(3-chlorophenyl)ethyl-methylamino]-2-pyridinyl]propan-1-ol
CID 103938724
[3-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]methanol
CID 106529874
3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
CID 102816302
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
CID 107080150
5-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990635
3-bromo-N-[1-(3-chlorophenyl)ethyl]-N,5-dimethylpyridin-2-amine
CID 105367908
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline?
The IUPAC name of 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline (CID 107083095) is 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline.
What is the SMILES notation for 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline?
The canonical SMILES for 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline is Cc1cc(N(C)C(C)c2cccc(Cl)c2)ccc1CBr.
What is the InChIKey of 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline?
The InChIKey is IUMLYGRUQLHZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-12-9-17(8-7-15(12)11-18)20(3)13(2)14-5-4-6-16(19)10-14/h4-10,13H,11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline?
4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline has a molecular weight of 352.70 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylaniline is sourced from PubChem (CID 107083095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).