1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine

C13H26N2O — CID 82750721

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine
SMILESCOCCC(N)CN1CCC2CCCCC21
InChIInChI=1S/C13H26N2O/c1-16-9-7-12(14)10-15-8-6-11-4-2-3-5-13(11)15/h11-13H,2-10,14H2,1H3
InChIKeyOUMMQCQIQBLEQU-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.61
Rot. Bonds5

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine (PubChem CID 82750721) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine
PubChem CID82750721
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine
SMILESCOCCC(N)CN1CCC2CCCCC21
InChIInChI=1S/C13H26N2O/c1-16-9-7-12(14)10-15-8-6-11-4-2-3-5-13(11)15/h11-13H,2-10,14H2,1H3
InChIKeyOUMMQCQIQBLEQU-UHFFFAOYSA-N
XLogP1.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methoxypentan-2-amine
CID 102726953
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 62476795
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750043
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethylbutan-2-amine
CID 82746824
1-(2-ethylpyrrolidin-1-yl)-4-methoxybutan-2-amine
CID 62477150
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methylpentan-2-amine
CID 102726819
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methoxy-3-methylbutan-2-amine
CID 114228560
ethyl 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminopropanoate
CID 82749801
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 82747780
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-cyclopropylethanamine
CID 102725967

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine (CID 82750721) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine is COCCC(N)CN1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine?
The InChIKey is OUMMQCQIQBLEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-16-9-7-12(14)10-15-8-6-11-4-2-3-5-13(11)15/h11-13H,2-10,14H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine has a molecular weight of 226.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine is sourced from PubChem (CID 82750721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).