2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid

C13H17NO2 — CID 39243977

IUPAC2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccccc1C
InChIInChI=1S/C13H17NO2/c1-3-8-14(10-13(15)16)9-12-7-5-4-6-11(12)2/h3-7H,1,8-10H2,2H3,(H,15,16)
InChIKeyRPFQPTJSAIJLOV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.07
Rot. Bonds6

About 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid

2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 39243977) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID39243977
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccccc1C
InChIInChI=1S/C13H17NO2/c1-3-8-14(10-13(15)16)9-12-7-5-4-6-11(12)2/h3-7H,1,8-10H2,2H3,(H,15,16)
InChIKeyRPFQPTJSAIJLOV-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[(2-methylphenyl)methyl-prop-2-enylamino]ethanol
CID 111423251
(E)-4-[(2-methylphenyl)methyl-prop-2-enylamino]-4-oxobut-2-enoic acid
CID 39360082
2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79285897
2-[(4-methyl-1,2-thiazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 166291479
2-[[bis(prop-2-enyl)amino]methyl]phenol;oxalic acid
CID 163328185
2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
CID 166431920
2-[prop-2-enyl(quinolin-2-ylmethyl)amino]acetic acid
CID 79277558
2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid
CID 115529713
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79270180
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid (CID 39243977) is 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ccccc1C.
What is the InChIKey of 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is RPFQPTJSAIJLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-14(10-13(15)16)9-12-7-5-4-6-11(12)2/h3-7H,1,8-10H2,2H3,(H,15,16).
What are the key properties of 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid?
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 39243977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).