2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline

C16H24N2O — CID 82750106

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
SMILESCOc1ccc(CN2CCC3CCCCC32)c(N)c1
InChIInChI=1S/C16H24N2O/c1-19-14-7-6-13(15(17)10-14)11-18-9-8-12-4-2-3-5-16(12)18/h6-7,10,12,16H,2-5,8-9,11,17H2,1H3
InChIKeyCUANRWMYHYFUCX-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.04
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline (PubChem CID 82750106) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
PubChem CID82750106
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
SMILESCOc1ccc(CN2CCC3CCCCC32)c(N)c1
InChIInChI=1S/C16H24N2O/c1-19-14-7-6-13(15(17)10-14)11-18-9-8-12-4-2-3-5-16(12)18/h6-7,10,12,16H,2-5,8-9,11,17H2,1H3
InChIKeyCUANRWMYHYFUCX-UHFFFAOYSA-N
XLogP3.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-5-methoxyaniline
CID 115414082
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
1-[(2-amino-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 115413812
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 82747780
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
[2-(2-cyclopentylpyrrolidin-1-yl)-4-methoxyphenyl]methanamine
CID 81298987
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
CID 115414106
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
CID 81299524

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline (CID 82750106) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline is COc1ccc(CN2CCC3CCCCC32)c(N)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline?
The InChIKey is CUANRWMYHYFUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-19-14-7-6-13(15(17)10-14)11-18-9-8-12-4-2-3-5-16(12)18/h6-7,10,12,16H,2-5,8-9,11,17H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline has a molecular weight of 260.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline is sourced from PubChem (CID 82750106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).