N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine

C17H35N3O — CID 81194356

IUPACN-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine
SMILESCCCCOCCNCCN1CCC2C(CCCN2C)C1
InChIInChI=1S/C17H35N3O/c1-3-4-13-21-14-9-18-8-12-20-11-7-17-16(15-20)6-5-10-19(17)2/h16-18H,3-15H2,1-2H3
InChIKeyBQNKXCBQYZSRRG-UHFFFAOYSA-N
MW297.49 g/mol
LogP1.81
Rot. Bonds9

About N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine

N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine (PubChem CID 81194356) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine
PubChem CID81194356
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC NameN-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine
SMILESCCCCOCCNCCN1CCC2C(CCCN2C)C1
InChIInChI=1S/C17H35N3O/c1-3-4-13-21-14-9-18-8-12-20-11-7-17-16(15-20)6-5-10-19(17)2/h16-18H,3-15H2,1-2H3
InChIKeyBQNKXCBQYZSRRG-UHFFFAOYSA-N
XLogP1.81
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butoxyethyl)-2-(3,4-dimethylpiperazin-1-yl)ethanamine
CID 55216424
3-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]butan-1-amine
CID 81205529
1-butoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 107263942
N-(2-butoxyethyl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 63621704
2-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]propan-2-amine
CID 81197694
N-(2-butoxyethyl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 62574670
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]cyclopropanamine
CID 81198729
N-(2-butoxyethyl)-2-(2-methylmorpholin-4-yl)ethanamine
CID 62575904
N-(2-butoxyethyl)-2-(2,6-dimethylmorpholin-4-yl)ethanamine
CID 62574260
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]cyclohexanamine
CID 81195694
1-(2-methoxyethylamino)-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 115475490
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-3-methoxypropan-1-amine
CID 55089962

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine?
The IUPAC name of N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine (CID 81194356) is N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine.
What is the SMILES notation for N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine?
The canonical SMILES for N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine is CCCCOCCNCCN1CCC2C(CCCN2C)C1.
What is the InChIKey of N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine?
The InChIKey is BQNKXCBQYZSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-3-4-13-21-14-9-18-8-12-20-11-7-17-16(15-20)6-5-10-19(17)2/h16-18H,3-15H2,1-2H3.
What are the key properties of N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine?
N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine has a molecular weight of 297.49 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanamine is sourced from PubChem (CID 81194356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).