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

C17H27N3O — CID 81199147

IUPAC2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
SMILESCOc1ccc(CN2CCC3C(CCCN3C)C2)cc1N
InChIInChI=1S/C17H27N3O/c1-19-8-3-4-14-12-20(9-7-16(14)19)11-13-5-6-17(21-2)15(18)10-13/h5-6,10,14,16H,3-4,7-9,11-12,18H2,1-2H3
InChIKeyGNMXKYHXYWALSK-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.19
Rot. Bonds3

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

2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline (PubChem CID 81199147) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
PubChem CID81199147
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
SMILESCOc1ccc(CN2CCC3C(CCCN3C)C2)cc1N
InChIInChI=1S/C17H27N3O/c1-19-8-3-4-14-12-20(9-7-16(14)19)11-13-5-6-17(21-2)15(18)10-13/h5-6,10,14,16H,3-4,7-9,11-12,18H2,1-2H3
InChIKeyGNMXKYHXYWALSK-UHFFFAOYSA-N
XLogP2.19
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 97153651
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
5-[(3-ethoxypiperidin-1-yl)methyl]-2-methoxyaniline
CID 54985085
N-methyl-1-[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 81194985
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178
[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
CID 81198749
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
CID 62886240

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline?
The IUPAC name of 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline (CID 81199147) is 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline is COc1ccc(CN2CCC3C(CCCN3C)C2)cc1N.
What is the InChIKey of 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline?
The InChIKey is GNMXKYHXYWALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-19-8-3-4-14-12-20(9-7-16(14)19)11-13-5-6-17(21-2)15(18)10-13/h5-6,10,14,16H,3-4,7-9,11-12,18H2,1-2H3.
What are the key properties of 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline?
2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline has a molecular weight of 289.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline is sourced from PubChem (CID 81199147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).