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

C17H26ClN3 — CID 114862082

IUPAC2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
SMILESCN1CCCC2CN(c3cc(Cl)ccc3CCN)CCC21
InChIInChI=1S/C17H26ClN3/c1-20-9-2-3-14-12-21(10-7-16(14)20)17-11-15(18)5-4-13(17)6-8-19/h4-5,11,14,16H,2-3,6-10,12,19H2,1H3
InChIKeyKOFJYTXVHGQNLX-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.76
Rot. Bonds3

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

2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine (PubChem CID 114862082) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
PubChem CID114862082
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
SMILESCN1CCCC2CN(c3cc(Cl)ccc3CCN)CCC21
InChIInChI=1S/C17H26ClN3/c1-20-9-2-3-14-12-21(10-7-16(14)20)17-11-15(18)5-4-13(17)6-8-19/h4-5,11,14,16H,2-3,6-10,12,19H2,1H3
InChIKeyKOFJYTXVHGQNLX-UHFFFAOYSA-N
XLogP2.76
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine (CID 114862082) is 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine is CN1CCCC2CN(c3cc(Cl)ccc3CCN)CCC21.
What is the InChIKey of 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
The InChIKey is KOFJYTXVHGQNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-20-9-2-3-14-12-21(10-7-16(14)20)17-11-15(18)5-4-13(17)6-8-19/h4-5,11,14,16H,2-3,6-10,12,19H2,1H3.
What are the key properties of 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine?
2-[4-chloro-2-(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 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine is sourced from PubChem (CID 114862082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).