2-(3-aminoprop-1-enyl)-3-methylbenzoic acid

C11H13NO2 — CID 169463784

IUPAC2-(3-aminoprop-1-enyl)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C=CCN
InChIInChI=1S/C11H13NO2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2-6H,7,12H2,1H3,(H,13,14)
InChIKeyFGLHNYREHNZNIO-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.67
Rot. Bonds3

About 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid

2-(3-aminoprop-1-enyl)-3-methylbenzoic acid (PubChem CID 169463784) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-aminoprop-1-enyl)-3-methylbenzoic acid
PubChem CID169463784
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(3-aminoprop-1-enyl)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C=CCN
InChIInChI=1S/C11H13NO2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2-6H,7,12H2,1H3,(H,13,14)
InChIKeyFGLHNYREHNZNIO-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-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478584
3-(2,6-dimethylphenyl)prop-2-en-1-amine
CID 169463179
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170806603
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-acetyl-3-methylbenzoic acid
CID 23423450
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
1-[2-(3-aminoprop-1-enyl)phenyl]ethanone
CID 169463496
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid?
The IUPAC name of 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid (CID 169463784) is 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid.
What is the SMILES notation for 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid?
The canonical SMILES for 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1C=CCN.
What is the InChIKey of 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid?
The InChIKey is FGLHNYREHNZNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2-6H,7,12H2,1H3,(H,13,14).
What are the key properties of 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid?
2-(3-aminoprop-1-enyl)-3-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 2-(3-aminoprop-1-enyl)-3-methylbenzoic acid is sourced from PubChem (CID 169463784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).