(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid

C13H17NO2 — CID 103236153

IUPAC(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
SMILESC/C(=C/CNCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)9-14-8-7-11(2)13(15)16/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b11-7-
InChIKeyFIOVAXZUEOJJLE-XFFZJAGNSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds5

About (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid

(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid (PubChem CID 103236153) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
PubChem CID103236153
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
SMILESC/C(=C/CNCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)9-14-8-7-11(2)13(15)16/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b11-7-
InChIKeyFIOVAXZUEOJJLE-XFFZJAGNSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.12
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-[(3-methylphenyl)methylamino]but-2-enoic acid
CID 103239916
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
(Z)-4-[(2-methoxy-4-pyridinyl)methylamino]-2-methylbut-2-enoic acid
CID 103250162
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
1-(4-methylphenyl)-2-[(4-methylphenyl)methylamino]ethanone
CID 82101223
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
CID 103268488
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one
CID 21339507
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
CID 103254800
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181
N-[(3,5-dimethylphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527856

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid (CID 103236153) is (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid is C/C(=C/CNCc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid?
The InChIKey is FIOVAXZUEOJJLE-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)9-14-8-7-11(2)13(15)16/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b11-7-.
What are the key properties of (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid?
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103236153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).