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

C13H18N2O — CID 70168055

IUPAC9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol
SMILESNC1=CC2=C3C(O)CCCC3NCC2C=C1
InChIInChI=1S/C13H18N2O/c14-9-5-4-8-7-15-11-2-1-3-12(16)13(11)10(8)6-9/h4-6,8,11-12,15-16H,1-3,7,14H2
InChIKeyHNHKDLPYCCYYJX-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.83
Rot. Bonds

About 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol

9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol (PubChem CID 70168055) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol.

Molecular Properties

Compound Name9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol
PubChem CID70168055
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol
SMILESNC1=CC2=C3C(O)CCCC3NCC2C=C1
InChIInChI=1S/C13H18N2O/c14-9-5-4-8-7-15-11-2-1-3-12(16)13(11)10(8)6-9/h4-6,8,11-12,15-16H,1-3,7,14H2
InChIKeyHNHKDLPYCCYYJX-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
The IUPAC name of 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol (CID 70168055) is 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol.
What is the SMILES notation for 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
The canonical SMILES for 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol is NC1=CC2=C3C(O)CCCC3NCC2C=C1.
What is the InChIKey of 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
The InChIKey is HNHKDLPYCCYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-9-5-4-8-7-15-11-2-1-3-12(16)13(11)10(8)6-9/h4-6,8,11-12,15-16H,1-3,7,14H2.
What are the key properties of 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol?
9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol has a molecular weight of 218.30 g/mol, XLogP of 0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-1,2,3,4,4a,5,6,6a-octahydrophenanthridin-1-ol is sourced from PubChem (CID 70168055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).