2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol

C13H18N2O — CID 70560583

IUPAC2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol
SMILESNC1CCC2NCC3C=CC=CC3=C2C1O
InChIInChI=1S/C13H18N2O/c14-10-5-6-11-12(13(10)16)9-4-2-1-3-8(9)7-15-11/h1-4,8,10-11,13,15-16H,5-7,14H2
InChIKeyJTDRGXYVQCCSAA-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.48
Rot. Bonds

About 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol

2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol (PubChem CID 70560583) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol.

Molecular Properties

Compound Name2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol
PubChem CID70560583
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol
SMILESNC1CCC2NCC3C=CC=CC3=C2C1O
InChIInChI=1S/C13H18N2O/c14-10-5-6-11-12(13(10)16)9-4-2-1-3-8(9)7-15-11/h1-4,8,10-11,13,15-16H,5-7,14H2
InChIKeyJTDRGXYVQCCSAA-UHFFFAOYSA-N
XLogP0.48
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
The IUPAC name of 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol (CID 70560583) is 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol.
What is the SMILES notation for 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
The canonical SMILES for 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol is NC1CCC2NCC3C=CC=CC3=C2C1O.
What is the InChIKey of 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
The InChIKey is JTDRGXYVQCCSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-10-5-6-11-12(13(10)16)9-4-2-1-3-8(9)7-15-11/h1-4,8,10-11,13,15-16H,5-7,14H2.
What are the key properties of 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol has a molecular weight of 218.30 g/mol, XLogP of 0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol is sourced from PubChem (CID 70560583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).