(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid

C13H16ClNO2 — CID 103247042

IUPAC(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-10(13(16)17)6-8-15-9-7-11-2-4-12(14)5-3-11/h2-6,15H,7-9H2,1H3,(H,16,17)/b10-6-
InChIKeySUZZXHPANRWKIK-POHAHGRESA-N
MW253.73 g/mol
LogP2.50
Rot. Bonds6

About (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid

(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid (PubChem CID 103247042) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid
PubChem CID103247042
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-10(13(16)17)6-8-15-9-7-11-2-4-12(14)5-3-11/h2-6,15H,7-9H2,1H3,(H,16,17)/b10-6-
InChIKeySUZZXHPANRWKIK-POHAHGRESA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
(Z)-4-[(4-chlorophenyl)methylsulfanyl]-2-methylbut-2-enoic acid
CID 114790014
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
2-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
CID 103257998
4-[2-(cyclopenten-1-yl)ethylamino]-2-methylbut-2-enoic acid
CID 106178062
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
2-[2-(4-chlorophenyl)ethylamino]-N,N-dimethylacetamide
CID 60672208
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 2935831

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid (CID 103247042) is (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid is C/C(=C/CNCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid?
The InChIKey is SUZZXHPANRWKIK-POHAHGRESA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10(13(16)17)6-8-15-9-7-11-2-4-12(14)5-3-11/h2-6,15H,7-9H2,1H3,(H,16,17)/b10-6-.
What are the key properties of (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid?
(Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(4-chlorophenyl)ethylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103247042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).