2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid

C14H20N2O2 — CID 63994008

IUPAC2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
SMILESCCC(CC1CC1)Nc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O2/c1-2-10(7-9-3-4-9)16-11-5-6-13(15)12(8-11)14(17)18/h5-6,8-10,16H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyGNMMYBZHXUWYGL-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.96
Rot. Bonds6

About 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid

2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid (PubChem CID 63994008) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
PubChem CID63994008
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
SMILESCCC(CC1CC1)Nc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O2/c1-2-10(7-9-3-4-9)16-11-5-6-13(15)12(8-11)14(17)18/h5-6,8-10,16H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyGNMMYBZHXUWYGL-UHFFFAOYSA-N
XLogP2.96
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.96
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

4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 112579043
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
CID 63993787
4-amino-3-(1-cyclopropylbutan-2-ylamino)-N,N-dimethylbenzamide
CID 63994246
ethyl 4-amino-3-(1-cyclopropylbutan-2-ylamino)benzoate
CID 82795801
5-amino-2-(pentan-3-ylamino)benzoic acid
CID 60989133
1-[2-amino-5-(1-cyclopentylethylamino)phenyl]ethanone
CID 104612853
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
2-amino-5-[1-(oxan-4-yl)ethylamino]benzamide
CID 114115332
4-amino-N-(1-cyclopropylbutan-2-yl)-2-fluorobenzamide
CID 63994432

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid?
The IUPAC name of 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid (CID 63994008) is 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid is CCC(CC1CC1)Nc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid?
The InChIKey is GNMMYBZHXUWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-10(7-9-3-4-9)16-11-5-6-13(15)12(8-11)14(17)18/h5-6,8-10,16H,2-4,7,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid?
2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 63994008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).