2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid

C13H20N2O3 — CID 113333048

IUPAC2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
SMILESCCCC(COC)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O3/c1-3-5-9(8-18-2)15-11-7-4-6-10(12(11)14)13(16)17/h4,6-7,9,15H,3,5,8,14H2,1-2H3,(H,16,17)
InChIKeyUTFLFVPHGWUTNS-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.19
Rot. Bonds7

About 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid

2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid (PubChem CID 113333048) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
PubChem CID113333048
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
SMILESCCCC(COC)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C13H20N2O3/c1-3-5-9(8-18-2)15-11-7-4-6-10(12(11)14)13(16)17/h4,6-7,9,15H,3,5,8,14H2,1-2H3,(H,16,17)
InChIKeyUTFLFVPHGWUTNS-UHFFFAOYSA-N
XLogP2.19
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
3-(1-methoxypentan-2-ylamino)pyridine-4-carboxylic acid
CID 114288736
2-(hexan-3-ylamino)benzoic acid
CID 62230532
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207
2-amino-3-[2-(2-methoxyethyl)anilino]benzoic acid
CID 102907729
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid (CID 113333048) is 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid is CCCC(COC)Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid?
The InChIKey is UTFLFVPHGWUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-5-9(8-18-2)15-11-7-4-6-10(12(11)14)13(16)17/h4,6-7,9,15H,3,5,8,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid?
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid is sourced from PubChem (CID 113333048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).