4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid

C14H19NO2 — CID 82350432

IUPAC4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C14H19NO2/c1-3-8-15-13(10-14(16)17)9-12-6-4-11(2)5-7-12/h3-7,13,15H,1,8-10H2,2H3,(H,16,17)
InChIKeyIYUOAEJRIUQFSU-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.16
Rot. Bonds7

About 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid

4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid (PubChem CID 82350432) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
PubChem CID82350432
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)Cc1ccc(C)cc1
InChIInChI=1S/C14H19NO2/c1-3-8-15-13(10-14(16)17)9-12-6-4-11(2)5-7-12/h3-7,13,15H,1,8-10H2,2H3,(H,16,17)
InChIKeyIYUOAEJRIUQFSU-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
CID 95959100
3-[3-(dimethylamino)propylamino]-4-(4-methylphenyl)butanoic acid
CID 82350440
4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
3-(diphosphanylamino)-4-(4-methylphenyl)butanoic acid
CID 90337933
3-cyclopropyl-4-(4-methylphenyl)butanoic acid
CID 82079304
4-(4-acetamidophenyl)-3-(ethylamino)butanoic acid
CID 82350787
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
N-[(2R)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567688
N-[(2S)-1-(4-methylphenyl)butan-2-yl]acetamide
CID 96567687

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid (CID 82350432) is 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)Cc1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
The InChIKey is IYUOAEJRIUQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-8-15-13(10-14(16)17)9-12-6-4-11(2)5-7-12/h3-7,13,15H,1,8-10H2,2H3,(H,16,17).
What are the key properties of 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid?
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).