1-[4-(N-butylanilino)-3-chlorophenyl]ethanone

C18H20ClNO — CID 64584427

IUPAC1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
SMILESCCCCN(c1ccccc1)c1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C18H20ClNO/c1-3-4-12-20(16-8-6-5-7-9-16)18-11-10-15(14(2)21)13-17(18)19/h5-11,13H,3-4,12H2,1-2H3
InChIKeyJXVIQBVOOKTDSJ-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.48
Rot. Bonds6

About 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone

1-[4-(N-butylanilino)-3-chlorophenyl]ethanone (PubChem CID 64584427) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
PubChem CID64584427
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
SMILESCCCCN(c1ccccc1)c1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C18H20ClNO/c1-3-4-12-20(16-8-6-5-7-9-16)18-11-10-15(14(2)21)13-17(18)19/h5-11,13H,3-4,12H2,1-2H3
InChIKeyJXVIQBVOOKTDSJ-UHFFFAOYSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone?
The IUPAC name of 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone (CID 64584427) is 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone.
What is the SMILES notation for 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone?
The canonical SMILES for 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone is CCCCN(c1ccccc1)c1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone?
The InChIKey is JXVIQBVOOKTDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-3-4-12-20(16-8-6-5-7-9-16)18-11-10-15(14(2)21)13-17(18)19/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone?
1-[4-(N-butylanilino)-3-chlorophenyl]ethanone has a molecular weight of 301.82 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-butylanilino)-3-chlorophenyl]ethanone is sourced from PubChem (CID 64584427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).