2-amino-3-(pentan-2-ylamino)benzoic acid

C12H18N2O2 — CID 115544247

IUPAC2-amino-3-(pentan-2-ylamino)benzoic acid
SMILESCCCC(C)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H18N2O2/c1-3-5-8(2)14-10-7-4-6-9(11(10)13)12(15)16/h4,6-8,14H,3,5,13H2,1-2H3,(H,15,16)
InChIKeyCGKIDIQREJNJSY-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.57
Rot. Bonds5

About 2-amino-3-(pentan-2-ylamino)benzoic acid

2-amino-3-(pentan-2-ylamino)benzoic acid (PubChem CID 115544247) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-amino-3-(pentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(pentan-2-ylamino)benzoic acid
PubChem CID115544247
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-amino-3-(pentan-2-ylamino)benzoic acid
SMILESCCCC(C)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H18N2O2/c1-3-5-8(2)14-10-7-4-6-9(11(10)13)12(15)16/h4,6-8,14H,3,5,13H2,1-2H3,(H,15,16)
InChIKeyCGKIDIQREJNJSY-UHFFFAOYSA-N
XLogP2.57
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048
2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 115545393
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
CID 115545678
3-(pentan-2-ylamino)naphthalene-2-carboxylic acid
CID 107886429
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-amino-3-[5-(diethylamino)pentan-2-ylamino]benzamide
CID 115544390

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(pentan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-(pentan-2-ylamino)benzoic acid (CID 115544247) is 2-amino-3-(pentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(pentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(pentan-2-ylamino)benzoic acid is CCCC(C)Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(pentan-2-ylamino)benzoic acid?
The InChIKey is CGKIDIQREJNJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-5-8(2)14-10-7-4-6-9(11(10)13)12(15)16/h4,6-8,14H,3,5,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(pentan-2-ylamino)benzoic acid?
2-amino-3-(pentan-2-ylamino)benzoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(pentan-2-ylamino)benzoic acid is sourced from PubChem (CID 115544247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).