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

C13H21N3O3 — CID 45479385

IUPACN-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
SMILESNCCCNCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)
InChIKeyOJLWBCJWELTRCV-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.16
Rot. Bonds8

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

N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide (PubChem CID 45479385) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
PubChem CID45479385
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide
SMILESNCCCNCCCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)
InChIKeyOJLWBCJWELTRCV-UHFFFAOYSA-N
XLogP0.16
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.16
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-acetamidopropyl)-2,3-dihydroxybenzamide
CID 144546819
N-[3-(2-aminoethoxy)propyl]-2,3-dihydroxybenzamide
CID 114171525
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]-2,5-dihydroxybenzamide
CID 101205069
4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
CID 123259789
N-(2-fluoroethyl)-2,3-dihydroxybenzamide
CID 130478170
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288
2,3-dihydroxy-N-[3-(propan-2-ylamino)propyl]benzamide
CID 90364861
N-[2-(2-aminoethoxy)ethyl]-2,3-dihydroxybenzamide
CID 114345378
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
N-(10-aminodecyl)-2-hydroxybenzamide;hydrochloride
CID 10268368
N-[3-[3-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propylamino]propyl]-2,3-dihydroxybenzamide
CID 102077913

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide (CID 45479385) is N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide is NCCCNCCCNC(=O)c1cccc(O)c1O.
What is the InChIKey of N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide?
The InChIKey is OJLWBCJWELTRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19).
What are the key properties of N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide?
N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide has a molecular weight of 267.33 g/mol, XLogP of 0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropylamino)propyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 45479385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).