4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid

C15H21NO2 — CID 134701133

IUPAC4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid
SMILESC=CCN(CCCC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C15H21NO2/c1-3-10-16(11-4-5-15(17)18)12-14-8-6-13(2)7-9-14/h3,6-9H,1,4-5,10-12H2,2H3,(H,17,18)
InChIKeyYBCJSXAHDLFJJS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds8

About 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid

4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid (PubChem CID 134701133) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid
PubChem CID134701133
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid
SMILESC=CCN(CCCC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C15H21NO2/c1-3-10-16(11-4-5-15(17)18)12-14-8-6-13(2)7-9-14/h3,6-9H,1,4-5,10-12H2,2H3,(H,17,18)
InChIKeyYBCJSXAHDLFJJS-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.85
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

N-[(4-methylphenyl)methyl]-N-prop-2-enylpropan-1-amine
CID 138519013
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82327980
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
4-[ethyl-[(6-methylnaphthalen-2-yl)methyl]amino]butanoic acid
CID 144687720
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
CID 144634917
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
dodecanedioic acid;1,4-xylene
CID 66586315
4-[benzyl(2,2-dimethylpropyl)amino]butanoic acid
CID 119135308
tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
CID 102165684
2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276865

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid?
The IUPAC name of 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid (CID 134701133) is 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid is C=CCN(CCCC(=O)O)Cc1ccc(C)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid?
The InChIKey is YBCJSXAHDLFJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-10-16(11-4-5-15(17)18)12-14-8-6-13(2)7-9-14/h3,6-9H,1,4-5,10-12H2,2H3,(H,17,18).
What are the key properties of 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid?
4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid is sourced from PubChem (CID 134701133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).