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

C17H25N3O — CID 81199131

IUPAC[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3cccc(CN)c3)CCC21
InChIInChI=1S/C17H25N3O/c1-19-8-3-6-15-12-20(9-7-16(15)19)17(21)14-5-2-4-13(10-14)11-18/h2,4-5,10,15-16H,3,6-9,11-12,18H2,1H3
InChIKeyXENPFHUTCKPWST-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.70
Rot. Bonds2

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

[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (PubChem CID 81199131) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
PubChem CID81199131
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
SMILESCN1CCCC2CN(C(=O)c3cccc(CN)c3)CCC21
InChIInChI=1S/C17H25N3O/c1-19-8-3-6-15-12-20(9-7-16(15)19)17(21)14-5-2-4-13(10-14)11-18/h2,4-5,10,15-16H,3,6-9,11-12,18H2,1H3
InChIKeyXENPFHUTCKPWST-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
(3-amino-4-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199116
[3-(aminomethyl)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168351
(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115771050
[3-(aminomethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 102978293
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-[3-(aminomethyl)phenyl]methanone;dihydrochloride
CID 154918447
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
(2-amino-6-chloro-4-pyridinyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81200537
(2-bromo-6-fluorophenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115722507
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
[3-(aminomethyl)phenyl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 61439888

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The IUPAC name of [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone (CID 81199131) is [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The canonical SMILES for [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is CN1CCCC2CN(C(=O)c3cccc(CN)c3)CCC21.
What is the InChIKey of [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
The InChIKey is XENPFHUTCKPWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19-8-3-6-15-12-20(9-7-16(15)19)17(21)14-5-2-4-13(10-14)11-18/h2,4-5,10,15-16H,3,6-9,11-12,18H2,1H3.
What are the key properties of [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone?
[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone has a molecular weight of 287.41 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone is sourced from PubChem (CID 81199131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).