(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid

C13H17NO3 — CID 103231830

IUPAC(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid
SMILESCOc1ccccc1CNC/C=C(/C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10(13(15)16)7-8-14-9-11-5-3-4-6-12(11)17-2/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-
InChIKeyYJFFQSSWBLKUPJ-YFHOEESVSA-N
MW235.28 g/mol
LogP1.82
Rot. Bonds6

About (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid

(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid (PubChem CID 103231830) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid
PubChem CID103231830
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid
SMILESCOc1ccccc1CNC/C=C(/C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10(13(15)16)7-8-14-9-11-5-3-4-6-12(11)17-2/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-
InChIKeyYJFFQSSWBLKUPJ-YFHOEESVSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
(Z)-N-[(2-methoxyphenyl)methyl]-2-methylpent-2-enamide
CID 47025986
(Z)-4-[(2-methoxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266732
(E)-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17206556
N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 4672170
N-[(2-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;oxalic acid
CID 17367682
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
1-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;oxalic acid
CID 17365854
N-[(2-methoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 90483636
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
2-[(2-methoxyphenyl)methylamino]ethylurea
CID 83109260
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid (CID 103231830) is (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid is COc1ccccc1CNC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid?
The InChIKey is YJFFQSSWBLKUPJ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(13(15)16)7-8-14-9-11-5-3-4-6-12(11)17-2/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid?
(Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-methoxyphenyl)methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103231830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).