1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone

C12H14ClNO — CID 170487216

IUPAC1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCN)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-9(15)11-6-5-10(12(13)8-11)4-2-3-7-14/h2,4-6,8H,3,7,14H2,1H3
InChIKeyIFLLSKXDKZIDID-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone

1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone (PubChem CID 170487216) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
PubChem CID170487216
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
SMILESCC(=O)c1ccc(C=CCCN)c(Cl)c1
InChIInChI=1S/C12H14ClNO/c1-9(15)11-6-5-10(12(13)8-11)4-2-3-7-14/h2,4-6,8H,3,7,14H2,1H3
InChIKeyIFLLSKXDKZIDID-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-aminoprop-1-enyl)-3-chlorophenyl]ethanone
CID 169463817
1-[3-chloro-4-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476846
1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478621
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
CID 170487221
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
methyl 4-(4-aminobut-1-enyl)-3-methylbenzoate
CID 170487455
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
CID 170477451
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
CID 169477614
2-(4-acetyl-2-chlorophenyl)acetic acid
CID 23106770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone?
The IUPAC name of 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone (CID 170487216) is 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone?
The canonical SMILES for 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone is CC(=O)c1ccc(C=CCCN)c(Cl)c1.
What is the InChIKey of 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone?
The InChIKey is IFLLSKXDKZIDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9(15)11-6-5-10(12(13)8-11)4-2-3-7-14/h2,4-6,8H,3,7,14H2,1H3.
What are the key properties of 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone?
1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone has a molecular weight of 223.70 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone is sourced from PubChem (CID 170487216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).