4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol

C15H22N2O3 — CID 103953182

IUPAC4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNC2CCN3CCCCC23)c(O)c1O
InChIInChI=1S/C15H22N2O3/c18-13-5-4-10(14(19)15(13)20)9-16-11-6-8-17-7-2-1-3-12(11)17/h4-5,11-12,16,18-20H,1-3,6-9H2
InChIKeyLRTGCRWQFHGFMK-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.52
Rot. Bonds3

About 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol

4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol (PubChem CID 103953182) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol
PubChem CID103953182
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNC2CCN3CCCCC23)c(O)c1O
InChIInChI=1S/C15H22N2O3/c18-13-5-4-10(14(19)15(13)20)9-16-11-6-8-17-7-2-1-3-12(11)17/h4-5,11-12,16,18-20H,1-3,6-9H2
InChIKeyLRTGCRWQFHGFMK-UHFFFAOYSA-N
XLogP1.52
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-6-bromophenol
CID 61390738
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-4-methoxyphenol
CID 43694220
N-[(5-bromo-2-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 103792591
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
CID 114480105
N-[(4-tert-butylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694267
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzonitrile
CID 43694345
2,6-difluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]phenol
CID 79831328
N-[(2,5-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 65316441
N-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958335
N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967491
N-[(2-fluoro-3-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 104791697
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103246654

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol (CID 103953182) is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol is Oc1ccc(CNC2CCN3CCCCC23)c(O)c1O.
What is the InChIKey of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol?
The InChIKey is LRTGCRWQFHGFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-13-5-4-10(14(19)15(13)20)9-16-11-6-8-17-7-2-1-3-12(11)17/h4-5,11-12,16,18-20H,1-3,6-9H2.
What are the key properties of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol?
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol has a molecular weight of 278.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).