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

C14H20N2O2 — CID 112579043

IUPAC3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
SMILESCCC(CC1CC1)Nc1c(N)cccc1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-2-10(8-9-6-7-9)16-13-11(14(17)18)4-3-5-12(13)15/h3-5,9-10,16H,2,6-8,15H2,1H3,(H,17,18)
InChIKeyAAPCQPOOALRRED-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.96
Rot. Bonds6

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

3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid (PubChem CID 112579043) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
PubChem CID112579043
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid
SMILESCCC(CC1CC1)Nc1c(N)cccc1C(=O)O
InChIInChI=1S/C14H20N2O2/c1-2-10(8-9-6-7-9)16-13-11(14(17)18)4-3-5-12(13)15/h3-5,9-10,16H,2,6-8,15H2,1H3,(H,17,18)
InChIKeyAAPCQPOOALRRED-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': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(1-cyclopropylbutan-2-ylamino)benzoic acid
CID 63994008
3-amino-2-(1-phenylpropylamino)benzoic acid
CID 115934821
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
CID 112579088
2-amino-N-(1-cyclopropylbutan-2-yl)benzenesulfonamide
CID 63994606
N-(1-cyclopropylbutan-2-yl)-3-fluoro-2-hydrazinylbenzamide
CID 63996800
3-amino-2-(2-methylpropylamino)benzoic acid
CID 112577622
6-(1-cyclopropylbutan-2-ylcarbamoyl)-2-methylpyridine-3-carboxylic acid
CID 63996569
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
5-bromo-2-(1-cyclopropylbutan-2-ylcarbamoylamino)benzoic acid
CID 63993787

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid?
The IUPAC name of 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid (CID 112579043) is 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid?
The canonical SMILES for 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid is CCC(CC1CC1)Nc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid?
The InChIKey is AAPCQPOOALRRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-10(8-9-6-7-9)16-13-11(14(17)18)4-3-5-12(13)15/h3-5,9-10,16H,2,6-8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid?
3-amino-2-(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 3-amino-2-(1-cyclopropylbutan-2-ylamino)benzoic acid is sourced from PubChem (CID 112579043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).