N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline

C18H29N3 — CID 81194517

IUPACN-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
SMILESCN1CCCC2CN(CCCNc3ccccc3)CCC21
InChIInChI=1S/C18H29N3/c1-20-12-5-7-16-15-21(14-10-18(16)20)13-6-11-19-17-8-3-2-4-9-17/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3
InChIKeyJGSNRMDBDDYPPB-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.90
Rot. Bonds5

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

N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline (PubChem CID 81194517) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
PubChem CID81194517
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
SMILESCN1CCCC2CN(CCCNc3ccccc3)CCC21
InChIInChI=1S/C18H29N3/c1-20-12-5-7-16-15-21(14-10-18(16)20)13-6-11-19-17-8-3-2-4-9-17/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3
InChIKeyJGSNRMDBDDYPPB-UHFFFAOYSA-N
XLogP2.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]cyclopropanamine
CID 81198729
2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline
CID 81195520
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]cyclohexanamine
CID 81195694
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-phenylpropan-2-amine
CID 81199527
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
1-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]pyrazol-3-amine
CID 81198155
N-[3-(4-chloropiperidin-1-yl)propyl]aniline
CID 70511270
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentanoic acid
CID 81200094
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexan-3-ol
CID 106802468
N-[3-(2-methyl-1,4-oxazepan-4-yl)propyl]aniline
CID 62966555
2,2-dimethyl-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)hexanoic acid
CID 106714107
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
CID 81199224

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline?
The IUPAC name of N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline (CID 81194517) is N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline.
What is the SMILES notation for N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline?
The canonical SMILES for N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline is CN1CCCC2CN(CCCNc3ccccc3)CCC21.
What is the InChIKey of N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline?
The InChIKey is JGSNRMDBDDYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-20-12-5-7-16-15-21(14-10-18(16)20)13-6-11-19-17-8-3-2-4-9-17/h2-4,8-9,16,18-19H,5-7,10-15H2,1H3.
What are the key properties of N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline?
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline has a molecular weight of 287.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline is sourced from PubChem (CID 81194517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).