(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid

C12H14ClNO2 — CID 110175200

IUPAC(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid
SMILESC/C(NCc1ccc(Cl)cc1)=C(/C)C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-8(12(15)16)9(2)14-7-10-3-5-11(13)6-4-10/h3-6,14H,7H2,1-2H3,(H,15,16)/b9-8+
InChIKeyACFTXYHCNDBPJL-CMDGGOBGSA-N
MW239.70 g/mol
LogP2.81
Rot. Bonds4

About (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid

(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid (PubChem CID 110175200) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid
PubChem CID110175200
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid
SMILESC/C(NCc1ccc(Cl)cc1)=C(/C)C(=O)O
InChIInChI=1S/C12H14ClNO2/c1-8(12(15)16)9(2)14-7-10-3-5-11(13)6-4-10/h3-6,14H,7H2,1-2H3,(H,15,16)/b9-8+
InChIKeyACFTXYHCNDBPJL-CMDGGOBGSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-Chlorophenethyl)amino]-4-oxobut-2-enoic acid
CID 6148558
Karetazan
CID 157722
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
4-[2-(4-Chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 2732189
N-(2-chlorobenzyl)-2-methylalanine
CID 3235955
4-{[(4-Chlorophenyl)methyl]amino}butanoic acid
CID 3701510
(Z)-4-[2-(4-chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 5702397
4-{[(4-Chlorophenyl)methyl]amino}butanoic acid hydrochloride
CID 45792014
(E)-4-[(3-chlorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 5702429
methyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11402552
3-Benzylamino-2-butenoic acid
CID 74053981
3-[(4-Chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 136551010

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid (CID 110175200) is (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid is C/C(NCc1ccc(Cl)cc1)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid?
The InChIKey is ACFTXYHCNDBPJL-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(12(15)16)9(2)14-7-10-3-5-11(13)6-4-10/h3-6,14H,7H2,1-2H3,(H,15,16)/b9-8+.
What are the key properties of (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid?
(E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-chlorophenyl)methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 110175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).