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

C10H15NO3 — CID 28714440

IUPAC4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
SMILESOCCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c12-5-1-4-11-7-8-2-3-9(13)10(14)6-8/h2-3,6,11-14H,1,4-5,7H2
InChIKeyZYUTWYCCGACJBR-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.57
Rot. Bonds5

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

4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol (PubChem CID 28714440) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
PubChem CID28714440
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
SMILESOCCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H15NO3/c12-5-1-4-11-7-8-2-3-9(13)10(14)6-8/h2-3,6,11-14H,1,4-5,7H2
InChIKeyZYUTWYCCGACJBR-UHFFFAOYSA-N
XLogP0.57
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
3-[(3-fluorophenyl)methylamino]propan-1-ol
CID 28714303
4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol (CID 28714440) is 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol is OCCCNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol?
The InChIKey is ZYUTWYCCGACJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c12-5-1-4-11-7-8-2-3-9(13)10(14)6-8/h2-3,6,11-14H,1,4-5,7H2.
What are the key properties of 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol?
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol has a molecular weight of 197.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 28714440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).