(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one

C14H18ClNO — CID 68631125

IUPAC(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one
SMILESCN(C)/C=C\C(=O)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c1-14(2,13(17)9-10-16(3)4)11-5-7-12(15)8-6-11/h5-10H,1-4H3/b10-9-
InChIKeyZLCDMPOCQDAPIV-KTKRTIGZSA-N
MW251.76 g/mol
LogP3.26
Rot. Bonds4

About (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one

(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one (PubChem CID 68631125) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one
PubChem CID68631125
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one
SMILESCN(C)/C=C\C(=O)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO/c1-14(2,13(17)9-10-16(3)4)11-5-7-12(15)8-6-11/h5-10H,1-4H3/b10-9-
InChIKeyZLCDMPOCQDAPIV-KTKRTIGZSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N,N,2-trimethylpropanamide
CID 71939020
(1E,6E)-1,7-bis(dimethylamino)-4-methyl-4-phenylhepta-1,6-diene-3,5-dione
CID 58704723
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
CID 92898014
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetic acid
CID 110466167
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)propanoic acid
CID 51887906
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119233245
(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 70796761
2-(4-chlorophenyl)-N,2-dihydroxy-N-methylpropanamide
CID 14787850
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
(E)-3-(dimethylamino)-1-(2,3,6-trifluorophenyl)prop-2-en-1-one
CID 178161838

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one?
The IUPAC name of (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one (CID 68631125) is (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one is CN(C)/C=C\C(=O)C(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one?
The InChIKey is ZLCDMPOCQDAPIV-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,13(17)9-10-16(3)4)11-5-7-12(15)8-6-11/h5-10H,1-4H3/b10-9-.
What are the key properties of (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one?
(Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one has a molecular weight of 251.76 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-1-(dimethylamino)-4-methylpent-1-en-3-one is sourced from PubChem (CID 68631125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).