1-(4-chlorophenyl)-4-(ethylamino)butan-2-one

C12H16ClNO — CID 116565670

IUPAC1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
SMILESCCNCCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-2-14-8-7-12(15)9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyMFMDPKMBZDMXEV-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.45
Rot. Bonds6

About 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one

1-(4-chlorophenyl)-4-(ethylamino)butan-2-one (PubChem CID 116565670) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
PubChem CID116565670
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
SMILESCCNCCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-2-14-8-7-12(15)9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyMFMDPKMBZDMXEV-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-(ethylamino)propanamide
CID 62836136
1-(4-chlorophenyl)butan-2-one
CID 39237509
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-chlorophenyl)-4-(diethylamino)butan-2-one
CID 79077394
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-(4-chlorophenyl)-4-methylidenehexan-2-one
CID 66044563
1-(4-chlorophenyl)-5-ethoxypentan-2-one
CID 105078038
1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
CID 102622099
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
1-(4-chlorophenyl)-3-hydroxypropan-2-one
CID 12071752
1-(4-chlorophenyl)-5-methoxypentan-2-one
CID 62621697

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one (CID 116565670) is 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one is CCNCCC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one?
The InChIKey is MFMDPKMBZDMXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-14-8-7-12(15)9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one?
1-(4-chlorophenyl)-4-(ethylamino)butan-2-one has a molecular weight of 225.72 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(ethylamino)butan-2-one is sourced from PubChem (CID 116565670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).