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

C14H20ClNO — CID 79077394

IUPAC1-(4-chlorophenyl)-4-(diethylamino)butan-2-one
SMILESCCN(CC)CCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-3-16(4-2)10-9-14(17)11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3
InChIKeyKKYMNAVFKAVQJA-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.18
Rot. Bonds7

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

1-(4-chlorophenyl)-4-(diethylamino)butan-2-one (PubChem CID 79077394) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(diethylamino)butan-2-one
PubChem CID79077394
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(4-chlorophenyl)-4-(diethylamino)butan-2-one
SMILESCCN(CC)CCC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-3-16(4-2)10-9-14(17)11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3
InChIKeyKKYMNAVFKAVQJA-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(diethylamino)propanamide
CID 109021668
1-(4-chlorophenyl)butan-2-one
CID 39237509
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565670
N-(4-chlorophenyl)-3-(diethylamino)propanamide
CID 109030730
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-(4-chlorophenyl)-5-ethoxypentan-2-one
CID 105078038
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
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
1-(4-chlorophenyl)-8-hydroxyoctan-2-one
CID 57297680

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one (CID 79077394) is 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one is CCN(CC)CCC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one?
The InChIKey is KKYMNAVFKAVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-16(4-2)10-9-14(17)11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one?
1-(4-chlorophenyl)-4-(diethylamino)butan-2-one has a molecular weight of 253.77 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(diethylamino)butan-2-one is sourced from PubChem (CID 79077394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).