1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine

C18H28N2 — CID 43620478

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
SMILESNC(Cc1ccccc1)CN1CCC2CCCCC2C1
InChIInChI=1S/C18H28N2/c19-18(12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-17(16)13-20/h1-3,6-7,16-18H,4-5,8-14,19H2
InChIKeyVMERBWWHOGGEOQ-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.07
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine (PubChem CID 43620478) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
PubChem CID43620478
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
SMILESNC(Cc1ccccc1)CN1CCC2CCCCC2C1
InChIInChI=1S/C18H28N2/c19-18(12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-17(16)13-20/h1-3,6-7,16-18H,4-5,8-14,19H2
InChIKeyVMERBWWHOGGEOQ-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine with MolForge

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Related Compounds

1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-phenylpropan-2-amine
CID 81200083
(2S)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-2-amine
CID 22689597
1-phenyl-3-(4-propylpiperidin-1-yl)propan-2-amine
CID 62205972
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 62476795
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-phenylpropan-2-amine
CID 104959145
1-(8-azaspiro[4.5]decan-8-yl)-3-phenylpropan-2-amine
CID 63161076
N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
CID 70261451
1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one
CID 163483331
(2R)-1-(2-ethylpyrrolidin-1-yl)-3-phenylpropan-2-amine
CID 112736480
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-[(1-cyclopropylidene-2-phosphanylethyl)amino]-4-phenylbutan-2-ol
CID 143073927
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine
CID 11650367

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine (CID 43620478) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine is NC(Cc1ccccc1)CN1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine?
The InChIKey is VMERBWWHOGGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c19-18(12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-17(16)13-20/h1-3,6-7,16-18H,4-5,8-14,19H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine has a molecular weight of 272.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine is sourced from PubChem (CID 43620478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).