3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid

C12H15NO2 — CID 79889279

IUPAC3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
SMILESCc1ccc(CN(C)C=CC(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-10-3-5-11(6-4-10)9-13(2)8-7-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyDAZKVLMFEJFWNG-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.03
Rot. Bonds4

About 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid

3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid (PubChem CID 79889279) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
PubChem CID79889279
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
SMILESCc1ccc(CN(C)C=CC(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-10-3-5-11(6-4-10)9-13(2)8-7-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyDAZKVLMFEJFWNG-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
amino-[(4-methylphenyl)methyl]carbamic acid
CID 68916072
methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
CID 79896498
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
CID 115186008
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
2-methyl-2-[[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 65263467

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid?
The IUPAC name of 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid (CID 79889279) is 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid.
What is the SMILES notation for 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid?
The canonical SMILES for 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid is Cc1ccc(CN(C)C=CC(=O)O)cc1.
What is the InChIKey of 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid?
The InChIKey is DAZKVLMFEJFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10-3-5-11(6-4-10)9-13(2)8-7-12(14)15/h3-8H,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid?
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid is sourced from PubChem (CID 79889279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).