4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol

C12H20N2O3 — CID 173195863

IUPAC4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol
SMILESCN(CCc1ccc(O)c(O)c1)NCCCO
InChIInChI=1S/C12H20N2O3/c1-14(13-6-2-8-15)7-5-10-3-4-11(16)12(17)9-10/h3-4,9,13,15-17H,2,5-8H2,1H3
InChIKeyQPQDYBMWVUSRPF-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.46
Rot. Bonds7

About 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol

4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol (PubChem CID 173195863) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol
PubChem CID173195863
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol
SMILESCN(CCc1ccc(O)c(O)c1)NCCCO
InChIInChI=1S/C12H20N2O3/c1-14(13-6-2-8-15)7-5-10-3-4-11(16)12(17)9-10/h3-4,9,13,15-17H,2,5-8H2,1H3
InChIKeyQPQDYBMWVUSRPF-UHFFFAOYSA-N
XLogP0.46
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.46
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol (CID 173195863) is 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol is CN(CCc1ccc(O)c(O)c1)NCCCO.
What is the InChIKey of 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol?
The InChIKey is QPQDYBMWVUSRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-14(13-6-2-8-15)7-5-10-3-4-11(16)12(17)9-10/h3-4,9,13,15-17H,2,5-8H2,1H3.
What are the key properties of 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol?
4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol has a molecular weight of 240.30 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-hydroxypropylamino)-methylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 173195863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).