4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide

C11H15N3O4 — CID 123259789

IUPAC4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
SMILESNCCCNC(=O)c1ccc(C(N)=O)c(O)c1O
InChIInChI=1S/C11H15N3O4/c12-4-1-5-14-11(18)7-3-2-6(10(13)17)8(15)9(7)16/h2-3,15-16H,1,4-5,12H2,(H2,13,17)(H,14,18)
InChIKeyXMCGQLCOJZZLEA-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.72
Rot. Bonds5

About 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide

4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide (PubChem CID 123259789) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
PubChem CID123259789
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
SMILESNCCCNC(=O)c1ccc(C(N)=O)c(O)c1O
InChIInChI=1S/C11H15N3O4/c12-4-1-5-14-11(18)7-3-2-6(10(13)17)8(15)9(7)16/h2-3,15-16H,1,4-5,12H2,(H2,13,17)(H,14,18)
InChIKeyXMCGQLCOJZZLEA-UHFFFAOYSA-N
XLogP-0.72
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
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-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
CID 45479385
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
N-(3-aminopropyl)-4-hydroxy-2-methylbenzamide
CID 107670534
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
N-(3-aminopropyl)-5-bromo-2-hydroxybenzamide
CID 104872204
N-(3-aminopropyl)-4-chloro-2-fluorobenzamide;hydrochloride
CID 119405370
4-amino-N-(3-aminopropyl)-2-bromobenzamide
CID 110487161
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-(4-aminobutyl)-4-fluoro-2-hydroxybenzamide
CID 107012875
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
N-(10-aminodecyl)-2-hydroxybenzamide;hydrochloride
CID 10268368

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide (CID 123259789) is 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide is NCCCNC(=O)c1ccc(C(N)=O)c(O)c1O.
What is the InChIKey of 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide?
The InChIKey is XMCGQLCOJZZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c12-4-1-5-14-11(18)7-3-2-6(10(13)17)8(15)9(7)16/h2-3,15-16H,1,4-5,12H2,(H2,13,17)(H,14,18).
What are the key properties of 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide?
4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide has a molecular weight of 253.26 g/mol, XLogP of -0.72, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 123259789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).