N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide

C12H18N2O4 — CID 114171525

IUPACN-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
SMILESNCCOCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H18N2O4/c13-5-8-18-7-2-6-14-12(17)9-3-1-4-10(15)11(9)16/h1,3-4,15-16H,2,5-8,13H2,(H,14,17)
InChIKeyMDTISEDCJDVBMU-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.19
Rot. Bonds7

About N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide

N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide (PubChem CID 114171525) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
PubChem CID114171525
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
SMILESNCCOCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C12H18N2O4/c13-5-8-18-7-2-6-14-12(17)9-3-1-4-10(15)11(9)16/h1,3-4,15-16H,2,5-8,13H2,(H,14,17)
InChIKeyMDTISEDCJDVBMU-UHFFFAOYSA-N
XLogP0.19
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
N-[3-(2-aminoethoxy)propyl]quinoline-5-carboxamide
CID 106307791
N-[2-(2-aminoethoxy)ethyl]-2-fluoro-6-hydroxybenzamide
CID 107017062
N-[3-(2-bromoethoxy)propyl]-2-hydroxybenzamide
CID 106307317
N-[3-(2-aminoethoxy)propyl]-2,5-difluorobenzamide
CID 106307851
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-(3-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
N-[3-(2-aminoethoxy)propyl]-1-benzofuran-3-carboxamide
CID 106307933
N-[2-(4-aminophenoxy)ethyl]-2,3-dihydroxybenzamide
CID 114343182

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide (CID 114171525) is N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide is NCCOCCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide?
The InChIKey is MDTISEDCJDVBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c13-5-8-18-7-2-6-14-12(17)9-3-1-4-10(15)11(9)16/h1,3-4,15-16H,2,5-8,13H2,(H,14,17).
What are the key properties of N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide?
N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide has a molecular weight of 254.29 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114171525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).