3-(3-aminoprop-1-enyl)-4-methylbenzoic acid

C11H13NO2 — CID 169463798

IUPAC3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C=CCN
InChIInChI=1S/C11H13NO2/c1-8-4-5-10(11(13)14)7-9(8)3-2-6-12/h2-5,7H,6,12H2,1H3,(H,13,14)
InChIKeyKQXOGKLPTIOXJT-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.67
Rot. Bonds3

About 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid

3-(3-aminoprop-1-enyl)-4-methylbenzoic acid (PubChem CID 169463798) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
PubChem CID169463798
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C=CCN
InChIInChI=1S/C11H13NO2/c1-8-4-5-10(11(13)14)7-9(8)3-2-6-12/h2-5,7H,6,12H2,1H3,(H,13,14)
InChIKeyKQXOGKLPTIOXJT-UHFFFAOYSA-N
XLogP1.67
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-(5-tert-butyl-2-methylphenyl)prop-2-en-1-amine
CID 82282686
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone
CID 176957760
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
CID 169477614
3-methyl-4-(4-oxobut-1-enyl)benzoic acid
CID 170482131
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
CID 117312655
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
1-[4-(3-aminoprop-1-enyl)-3-chlorophenyl]ethanone
CID 169463817
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
3-[(2E,4Z)-6-amino-3-propanoylhexa-2,4-dienyl]-4-methylbenzoic acid
CID 143337464

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid?
The IUPAC name of 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid (CID 169463798) is 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C=CCN.
What is the InChIKey of 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid?
The InChIKey is KQXOGKLPTIOXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-4-5-10(11(13)14)7-9(8)3-2-6-12/h2-5,7H,6,12H2,1H3,(H,13,14).
What are the key properties of 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid?
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-enyl)-4-methylbenzoic acid is sourced from PubChem (CID 169463798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).