4-bromo-N-butyl-2-chloro-N-ethylaniline

C12H17BrClN — CID 146004064

IUPAC4-bromo-N-butyl-2-chloro-N-ethylaniline
SMILESCCCCN(CC)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClN/c1-3-5-8-15(4-2)12-7-6-10(13)9-11(12)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyJCBOMFFVZKONRY-UHFFFAOYSA-N
MW290.63 g/mol
LogP4.73
Rot. Bonds5

About 4-bromo-N-butyl-2-chloro-N-ethylaniline

4-bromo-N-butyl-2-chloro-N-ethylaniline (PubChem CID 146004064) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 4-bromo-N-butyl-2-chloro-N-ethylaniline.

Molecular Properties

Compound Name4-bromo-N-butyl-2-chloro-N-ethylaniline
PubChem CID146004064
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name4-bromo-N-butyl-2-chloro-N-ethylaniline
SMILESCCCCN(CC)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClN/c1-3-5-8-15(4-2)12-7-6-10(13)9-11(12)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyJCBOMFFVZKONRY-UHFFFAOYSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(4-bromo-2-chlorophenyl)-3-[butyl(ethyl)amino]propan-1-ol
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4-(bromomethyl)-2-chloro-N,N-diethylaniline
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-2-chloro-N-ethylaniline?
The IUPAC name of 4-bromo-N-butyl-2-chloro-N-ethylaniline (CID 146004064) is 4-bromo-N-butyl-2-chloro-N-ethylaniline.
What is the SMILES notation for 4-bromo-N-butyl-2-chloro-N-ethylaniline?
The canonical SMILES for 4-bromo-N-butyl-2-chloro-N-ethylaniline is CCCCN(CC)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-N-butyl-2-chloro-N-ethylaniline?
The InChIKey is JCBOMFFVZKONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-3-5-8-15(4-2)12-7-6-10(13)9-11(12)14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-N-butyl-2-chloro-N-ethylaniline?
4-bromo-N-butyl-2-chloro-N-ethylaniline has a molecular weight of 290.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-2-chloro-N-ethylaniline is sourced from PubChem (CID 146004064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).