3-(1-aminoethyl)-4-methoxybenzoic acid

C10H13NO3 — CID 105448791

IUPAC3-(1-aminoethyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1C(C)N
InChIInChI=1S/C10H13NO3/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-6H,11H2,1-2H3,(H,12,13)
InChIKeyOUDHTOBIUOWMJU-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.41
Rot. Bonds3

About 3-(1-aminoethyl)-4-methoxybenzoic acid

3-(1-aminoethyl)-4-methoxybenzoic acid (PubChem CID 105448791) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-methoxybenzoic acid
PubChem CID105448791
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-(1-aminoethyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1C(C)N
InChIInChI=1S/C10H13NO3/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-6H,11H2,1-2H3,(H,12,13)
InChIKeyOUDHTOBIUOWMJU-UHFFFAOYSA-N
XLogP1.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140
3-[(1R)-1-aminoethyl]-4-methoxyphenol
CID 131197518
2-amino-3-(4-methoxy-3-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920480
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
CID 55295793
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
3-hydroxy-4-methoxybenzoic acid
CID 12575
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
3-borono-4-methoxybenzoic acid
CID 42614541
3-(1-aminoethyl)-4-methoxybenzaldehyde
CID 105438048
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(1-aminoethyl)-4-methoxybenzoic acid (CID 105448791) is 3-(1-aminoethyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(1-aminoethyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1C(C)N.
What is the InChIKey of 3-(1-aminoethyl)-4-methoxybenzoic acid?
The InChIKey is OUDHTOBIUOWMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-6H,11H2,1-2H3,(H,12,13).
What are the key properties of 3-(1-aminoethyl)-4-methoxybenzoic acid?
3-(1-aminoethyl)-4-methoxybenzoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-methoxybenzoic acid is sourced from PubChem (CID 105448791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).