5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid

C12H18N2O3 — CID 64605735

IUPAC5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
SMILESCOCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(5-6-17-2)14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyREPKAUWZHVJZQU-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.80
Rot. Bonds6

About 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid

5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid (PubChem CID 64605735) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
PubChem CID64605735
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
SMILESCOCCC(C)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-8(5-6-17-2)14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6,13H2,1-2H3,(H,15,16)
InChIKeyREPKAUWZHVJZQU-UHFFFAOYSA-N
XLogP1.80
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-(4-methoxybutan-2-ylamino)benzoic 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

methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100639026
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
5-amino-2-[[(2S)-4-phenylbutan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100655207
5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530
5-amino-N-ethyl-2-[[(2R)-pentan-2-yl]amino]benzamide
CID 100653834

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid?
The IUPAC name of 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid (CID 64605735) is 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid is COCCC(C)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid?
The InChIKey is REPKAUWZHVJZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(5-6-17-2)14-11-4-3-9(13)7-10(11)12(15)16/h3-4,7-8,14H,5-6,13H2,1-2H3,(H,15,16).
What are the key properties of 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid?
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid is sourced from PubChem (CID 64605735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).