3-(butan-2-ylamino)-4-methoxybenzoic acid

C12H17NO3 — CID 63742955

IUPAC3-(butan-2-ylamino)-4-methoxybenzoic acid
SMILESCCC(C)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H17NO3/c1-4-8(2)13-10-7-9(12(14)15)5-6-11(10)16-3/h5-8,13H,4H2,1-3H3,(H,14,15)
InChIKeyMNAYJQUREJZJDV-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.60
Rot. Bonds5

About 3-(butan-2-ylamino)-4-methoxybenzoic acid

3-(butan-2-ylamino)-4-methoxybenzoic acid (PubChem CID 63742955) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4-methoxybenzoic acid
PubChem CID63742955
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(butan-2-ylamino)-4-methoxybenzoic acid
SMILESCCC(C)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H17NO3/c1-4-8(2)13-10-7-9(12(14)15)5-6-11(10)16-3/h5-8,13H,4H2,1-3H3,(H,14,15)
InChIKeyMNAYJQUREJZJDV-UHFFFAOYSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(butan-2-ylamino)-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-[(4-methoxy-4-methylpentan-2-yl)amino]benzoic acid
CID 63742469
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
3-(1-ethoxypropan-2-ylamino)-4-methoxybenzamide
CID 115928740
4-methoxy-3-[1-(1H-pyrazol-5-yl)ethylamino]benzoic acid
CID 63743971
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-methoxybenzoic acid
CID 82940017
4-methoxy-3-[1-(2-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106757809
4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63992893
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-(propan-2-ylamino)benzamide
CID 43735396

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4-methoxybenzoic acid?
The IUPAC name of 3-(butan-2-ylamino)-4-methoxybenzoic acid (CID 63742955) is 3-(butan-2-ylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-4-methoxybenzoic acid?
The canonical SMILES for 3-(butan-2-ylamino)-4-methoxybenzoic acid is CCC(C)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(butan-2-ylamino)-4-methoxybenzoic acid?
The InChIKey is MNAYJQUREJZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-8(2)13-10-7-9(12(14)15)5-6-11(10)16-3/h5-8,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-(butan-2-ylamino)-4-methoxybenzoic acid?
3-(butan-2-ylamino)-4-methoxybenzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 63742955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).