(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid

C14H19NO2 — CID 103247981

IUPAC(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
SMILESC/C(=C/CNCCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-11-4-3-5-13(10-11)7-9-15-8-6-12(2)14(16)17/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)/b12-6-
InChIKeyAFOYYVKLYBYIOO-SDQBBNPISA-N
MW233.31 g/mol
LogP2.16
Rot. Bonds6

About (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid

(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid (PubChem CID 103247981) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
PubChem CID103247981
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
SMILESC/C(=C/CNCCc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-11-4-3-5-13(10-11)7-9-15-8-6-12(2)14(16)17/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)/b12-6-
InChIKeyAFOYYVKLYBYIOO-SDQBBNPISA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.16
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
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
methyl (E)-4-[2-(3-fluorophenyl)ethylamino]-2-methylbut-2-enoate
CID 103239072
2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992295
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine
CID 106437692
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
2-[2-(3-methylphenyl)ethylamino]-N-propan-2-ylacetamide
CID 62314829
N,N-dimethyl-3-[2-(3-methylphenyl)ethylamino]propanamide
CID 55062373
(Z)-4-[3-[benzyl(methyl)amino]propylamino]-2-methylbut-2-enoic acid
CID 103233458

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid (CID 103247981) is (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid is C/C(=C/CNCCc1cccc(C)c1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid?
The InChIKey is AFOYYVKLYBYIOO-SDQBBNPISA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-4-3-5-13(10-11)7-9-15-8-6-12(2)14(16)17/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)/b12-6-.
What are the key properties of (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid?
(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103247981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).