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

C17H26ClN3 — CID 81199647

IUPAC1-[2-chloro-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)cc1Cl
InChIInChI=1S/C17H26ClN3/c1-12(19)15-6-5-14(10-16(15)18)21-9-7-17-13(11-21)4-3-8-20(17)2/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3
InChIKeyKTAQKCFMVDNBRZ-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.28
Rot. Bonds2

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

1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine (PubChem CID 81199647) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
PubChem CID81199647
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-[2-chloro-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)cc1Cl
InChIInChI=1S/C17H26ClN3/c1-12(19)15-6-5-14(10-16(15)18)21-9-7-17-13(11-21)4-3-8-20(17)2/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3
InChIKeyKTAQKCFMVDNBRZ-UHFFFAOYSA-N
XLogP3.28
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine (CID 81199647) is 1-[2-chloro-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-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-chloro-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)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The InChIKey is KTAQKCFMVDNBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-12(19)15-6-5-14(10-16(15)18)21-9-7-17-13(11-21)4-3-8-20(17)2/h5-6,10,12-13,17H,3-4,7-9,11,19H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine has a molecular weight of 307.87 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine is sourced from PubChem (CID 81199647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).