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

C18H28N2 — CID 82747118

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine
SMILESNCC(CCc1ccccc1)N1CCC2CCCCC21
InChIInChI=1S/C18H28N2/c19-14-17(11-10-15-6-2-1-3-7-15)20-13-12-16-8-4-5-9-18(16)20/h1-3,6-7,16-18H,4-5,8-14,19H2
InChIKeyBQFKYRORPNZFNB-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.21
Rot. Bonds5

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine (PubChem CID 82747118) 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)-4-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine
PubChem CID82747118
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine
SMILESNCC(CCc1ccccc1)N1CCC2CCCCC21
InChIInChI=1S/C18H28N2/c19-14-17(11-10-15-6-2-1-3-7-15)20-13-12-16-8-4-5-9-18(16)20/h1-3,6-7,16-18H,4-5,8-14,19H2
InChIKeyBQFKYRORPNZFNB-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-cyclohexylpropan-1-amine
CID 82746613
1-(2-cyclopentylpyrrolidin-1-yl)-4-phenylbutan-2-amine
CID 114929669
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-phenylbutan-2-amine
CID 114929545
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-amine
CID 82747112
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1-benzofuran-3-yl)ethanamine
CID 82752187
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)nonan-1-amine
CID 43628091
2-(2-cyclopentylpyrrolidin-1-yl)octan-1-amine
CID 63465595
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)heptan-1-amine
CID 65319223
4-phenyl-2-(3-propoxypiperidin-1-yl)butan-1-amine
CID 62881276
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 82752189
2-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-amine
CID 103226041
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methoxypropan-1-amine
CID 103227391

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine (CID 82747118) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine is NCC(CCc1ccccc1)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine?
The InChIKey is BQFKYRORPNZFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c19-14-17(11-10-15-6-2-1-3-7-15)20-13-12-16-8-4-5-9-18(16)20/h1-3,6-7,16-18H,4-5,8-14,19H2.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-phenylbutan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 3.21, 5 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)-4-phenylbutan-1-amine is sourced from PubChem (CID 82747118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).