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

C13H17NO2 — CID 103239794

IUPAC(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccccc1C
InChIInChI=1S/C13H17NO2/c1-10(7-13(15)16)8-14-9-12-6-4-3-5-11(12)2/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-
InChIKeyZIZJXQLVASNHKM-YFHOEESVSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds5

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

(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid (PubChem CID 103239794) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
PubChem CID103239794
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCc1ccccc1C
InChIInChI=1S/C13H17NO2/c1-10(7-13(15)16)8-14-9-12-6-4-3-5-11(12)2/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-
InChIKeyZIZJXQLVASNHKM-YFHOEESVSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-2-[(2-methylphenyl)methylamino]acetamide
CID 108996489
(E)-3-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]but-2-enoic acid
CID 103247286
(Z)-3-methyl-4-[(5-methylfuran-2-yl)methylamino]but-2-enoic acid
CID 103249273
1-(4-acetylpiperazin-1-yl)-2-[(2-methylphenyl)methylamino]ethanone
CID 108996100
N,N-diethyl-2-[(2-methylphenyl)methylamino]acetamide
CID 60695385
methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 173322724
N-[(2-methylphenyl)methyl]ethanamine;hydrochloride
CID 17293898
2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930
2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
2-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)acetamide
CID 60695447
2-[(2-methylphenyl)methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 108996565
2-methyl-2-[(2-methylphenyl)methylamino]propanoic acid
CID 18980609

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid (CID 103239794) is (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid is C/C(=C/C(=O)O)CNCc1ccccc1C.
What is the InChIKey of (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid?
The InChIKey is ZIZJXQLVASNHKM-YFHOEESVSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(7-13(15)16)8-14-9-12-6-4-3-5-11(12)2/h3-7,14H,8-9H2,1-2H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid?
(Z)-3-methyl-4-[(2-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)-3-methyl-4-[(2-methylphenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103239794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).