2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide

C13H20N2O3 — CID 90364861

IUPAC2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
SMILESCC(C)NCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H20N2O3/c1-9(2)14-7-4-8-15-13(18)10-5-3-6-11(16)12(10)17/h3,5-6,9,14,16-17H,4,7-8H2,1-2H3,(H,15,18)
InChIKeyRRNNVRPODPLUGA-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.22
Rot. Bonds6

About 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide

2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide (PubChem CID 90364861) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
PubChem CID90364861
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
SMILESCC(C)NCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H20N2O3/c1-9(2)14-7-4-8-15-13(18)10-5-3-6-11(16)12(10)17/h3,5-6,9,14,16-17H,4,7-8H2,1-2H3,(H,15,18)
InChIKeyRRNNVRPODPLUGA-UHFFFAOYSA-N
XLogP1.22
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methyl-N-[4-(propan-2-ylamino)butyl]benzamide
CID 167628085
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
2-hydroxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657877
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
2,6-dihydroxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107690240
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide
CID 114344897
2,3-dihydroxy-N-(2-hydroxypropyl)benzamide;N-[3-(3-formamidopropylamino)propyl]-2,3-dihydroxybenzamide
CID 145201876
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
2,3-dihydroxy-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 114344735
2-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657497
2,3-dimethyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663644

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide?
The IUPAC name of 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide (CID 90364861) is 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide.
What is the SMILES notation for 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide?
The canonical SMILES for 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide is CC(C)NCCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide?
The InChIKey is RRNNVRPODPLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)14-7-4-8-15-13(18)10-5-3-6-11(16)12(10)17/h3,5-6,9,14,16-17H,4,7-8H2,1-2H3,(H,15,18).
What are the key properties of 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide?
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide has a molecular weight of 252.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide is sourced from PubChem (CID 90364861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).