(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one

C12H14ClNO — CID 135031821

IUPAC(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-9(7-10(2)15)14-8-11-3-5-12(13)6-4-11/h3-7,14H,8H2,1-2H3/b9-7-
InChIKeyPTLBGGXSFYQCKX-CLFYSBASSA-N
MW223.70 g/mol
LogP2.92
Rot. Bonds4

About (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one

(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one (PubChem CID 135031821) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
PubChem CID135031821
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(/C)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-9(7-10(2)15)14-8-11-3-5-12(13)6-4-11/h3-7,14H,8H2,1-2H3/b9-7-
InChIKeyPTLBGGXSFYQCKX-CLFYSBASSA-N
XLogP2.92
TPSA29.10 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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylphenyl)methylamino]pent-3-en-2-one
CID 4854696
(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
CID 6346285
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
(Z)-4-[(4-chlorophenyl)methylamino]-3-methylbut-2-enoic acid
CID 103230482
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
N-[(4-chlorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207530
N-[(4-chlorophenyl)methyl]-3-(diethylamino)propanamide
CID 109021668
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]acetamide
CID 100610001
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one?
The IUPAC name of (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one (CID 135031821) is (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one?
The canonical SMILES for (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one is CC(=O)/C=C(/C)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one?
The InChIKey is PTLBGGXSFYQCKX-CLFYSBASSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9(7-10(2)15)14-8-11-3-5-12(13)6-4-11/h3-7,14H,8H2,1-2H3/b9-7-.
What are the key properties of (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one?
(Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-chlorophenyl)methylamino]pent-3-en-2-one is sourced from PubChem (CID 135031821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).