1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol

C17H27N3O — CID 81199297

IUPAC1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol
SMILESCN1CCCC2CN(CC(O)c3cccc(N)c3)CCC21
InChIInChI=1S/C17H27N3O/c1-19-8-3-5-14-11-20(9-7-16(14)19)12-17(21)13-4-2-6-15(18)10-13/h2,4,6,10,14,16-17,21H,3,5,7-9,11-12,18H2,1H3
InChIKeyKEFQIDGYVNPOHJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.72
Rot. Bonds3

About 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol

1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol (PubChem CID 81199297) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol.

Molecular Properties

Compound Name1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol
PubChem CID81199297
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol
SMILESCN1CCCC2CN(CC(O)c3cccc(N)c3)CCC21
InChIInChI=1S/C17H27N3O/c1-19-8-3-5-14-11-20(9-7-16(14)19)12-17(21)13-4-2-6-15(18)10-13/h2,4,6,10,14,16-17,21H,3,5,7-9,11-12,18H2,1H3
InChIKeyKEFQIDGYVNPOHJ-UHFFFAOYSA-N
XLogP1.72
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 97089008
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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol?
The IUPAC name of 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol (CID 81199297) is 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol.
What is the SMILES notation for 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol?
The canonical SMILES for 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol is CN1CCCC2CN(CC(O)c3cccc(N)c3)CCC21.
What is the InChIKey of 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol?
The InChIKey is KEFQIDGYVNPOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-19-8-3-5-14-11-20(9-7-16(14)19)12-17(21)13-4-2-6-15(18)10-13/h2,4,6,10,14,16-17,21H,3,5,7-9,11-12,18H2,1H3.
What are the key properties of 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol?
1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol has a molecular weight of 289.42 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanol is sourced from PubChem (CID 81199297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).