2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine

C18H28N2 — CID 82747752

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine
SMILESCc1cc(C)cc(C(CN)N2CCC3CCCCC32)c1
InChIInChI=1S/C18H28N2/c1-13-9-14(2)11-16(10-13)18(12-19)20-8-7-15-5-3-4-6-17(15)20/h9-11,15,17-18H,3-8,12,19H2,1-2H3
InChIKeyUDFYARVZIZKNRQ-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.57
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine (PubChem CID 82747752) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine
PubChem CID82747752
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine
SMILESCc1cc(C)cc(C(CN)N2CCC3CCCCC32)c1
InChIInChI=1S/C18H28N2/c1-13-9-14(2)11-16(10-13)18(12-19)20-8-7-15-5-3-4-6-17(15)20/h9-11,15,17-18H,3-8,12,19H2,1-2H3
InChIKeyUDFYARVZIZKNRQ-UHFFFAOYSA-N
XLogP3.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 82747736
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(3,5-difluorophenyl)ethanamine
CID 106528687
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
CID 66474433
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1,3-benzodioxol-5-yl)ethanamine
CID 82752184
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839817
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 82752173
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
CID 102725788
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,4-difluorophenyl)ethanamine
CID 43628049
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(2-bromo-4-chlorophenyl)ethanamine
CID 82747639
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-bromophenyl)ethanamine
CID 65319165
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-methoxyphenyl)ethanamine
CID 65319110

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine (CID 82747752) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine is Cc1cc(C)cc(C(CN)N2CCC3CCCCC32)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine?
The InChIKey is UDFYARVZIZKNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-13-9-14(2)11-16(10-13)18(12-19)20-8-7-15-5-3-4-6-17(15)20/h9-11,15,17-18H,3-8,12,19H2,1-2H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine has a molecular weight of 272.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 82747752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).