3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol

C12H19NO3 — CID 61319480

IUPAC3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
SMILESCCOCCCNCc1cccc(O)c1O
InChIInChI=1S/C12H19NO3/c1-2-16-8-4-7-13-9-10-5-3-6-11(14)12(10)15/h3,5-6,13-15H,2,4,7-9H2,1H3
InChIKeyKCWKJTKYSKEGHK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.61
Rot. Bonds7

About 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol

3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol (PubChem CID 61319480) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
PubChem CID61319480
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
SMILESCCOCCCNCc1cccc(O)c1O
InChIInChI=1S/C12H19NO3/c1-2-16-8-4-7-13-9-10-5-3-6-11(14)12(10)15/h3,5-6,13-15H,2,4,7-9H2,1H3
InChIKeyKCWKJTKYSKEGHK-UHFFFAOYSA-N
XLogP1.61
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol (CID 61319480) is 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol is CCOCCCNCc1cccc(O)c1O.
What is the InChIKey of 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol?
The InChIKey is KCWKJTKYSKEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-8-4-7-13-9-10-5-3-6-11(14)12(10)15/h3,5-6,13-15H,2,4,7-9H2,1H3.
What are the key properties of 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol?
3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61319480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).