2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid

C15H18N2O3 — CID 115545393

IUPAC2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
SMILESCC(CCc1ccco1)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C15H18N2O3/c1-10(7-8-11-4-3-9-20-11)17-13-6-2-5-12(14(13)16)15(18)19/h2-6,9-10,17H,7-8,16H2,1H3,(H,18,19)
InChIKeyXSEBORWGFHNSLT-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.99
Rot. Bonds6

About 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid

2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid (PubChem CID 115545393) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
PubChem CID115545393
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
SMILESCC(CCc1ccco1)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C15H18N2O3/c1-10(7-8-11-4-3-9-20-11)17-13-6-2-5-12(14(13)16)15(18)19/h2-6,9-10,17H,7-8,16H2,1H3,(H,18,19)
InChIKeyXSEBORWGFHNSLT-UHFFFAOYSA-N
XLogP2.99
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.99
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

methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 115545394
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
CID 62516226
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
6-chloro-2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxylic acid
CID 63379862
[2-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43743342
2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxamide
CID 60726854
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
2,3-difluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 62661107
2-N-[4-(furan-2-yl)butan-2-yl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004449

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
The IUPAC name of 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid (CID 115545393) is 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid is CC(CCc1ccco1)Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
The InChIKey is XSEBORWGFHNSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(7-8-11-4-3-9-20-11)17-13-6-2-5-12(14(13)16)15(18)19/h2-6,9-10,17H,7-8,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid is sourced from PubChem (CID 115545393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).