1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine

C17H27N3 — CID 81198752

IUPAC1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCC3C(CCCN3C)C2)cc1
InChIInChI=1S/C17H27N3/c1-13(18)14-5-7-16(8-6-14)20-11-9-17-15(12-20)4-3-10-19(17)2/h5-8,13,15,17H,3-4,9-12,18H2,1-2H3
InChIKeyKHNRIUUCTKYRSA-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.63
Rot. Bonds2

About 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine

1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine (PubChem CID 81198752) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
PubChem CID81198752
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCC3C(CCCN3C)C2)cc1
InChIInChI=1S/C17H27N3/c1-13(18)14-5-7-16(8-6-14)20-11-9-17-15(12-20)4-3-10-19(17)2/h5-8,13,15,17H,3-4,9-12,18H2,1-2H3
InChIKeyKHNRIUUCTKYRSA-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine (CID 81198752) is 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine is CC(N)c1ccc(N2CCC3C(CCCN3C)C2)cc1.
What is the InChIKey of 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The InChIKey is KHNRIUUCTKYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-13(18)14-5-7-16(8-6-14)20-11-9-17-15(12-20)4-3-10-19(17)2/h5-8,13,15,17H,3-4,9-12,18H2,1-2H3.
What are the key properties of 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine is sourced from PubChem (CID 81198752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).