2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine

C14H19N — CID 167142843

IUPAC2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine
SMILESNC1C(c2ccccc2)CC2CCCC21
InChIInChI=1S/C14H19N/c15-14-12-8-4-7-11(12)9-13(14)10-5-2-1-3-6-10/h1-3,5-6,11-14H,4,7-9,15H2
InChIKeyANKOTCMFOIYDTN-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.92
Rot. Bonds1

About 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine

2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine (PubChem CID 167142843) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine.

Molecular Properties

Compound Name2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine
PubChem CID167142843
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine
SMILESNC1C(c2ccccc2)CC2CCCC21
InChIInChI=1S/C14H19N/c15-14-12-8-4-7-11(12)9-13(14)10-5-2-1-3-6-10/h1-3,5-6,11-14H,4,7-9,15H2
InChIKeyANKOTCMFOIYDTN-UHFFFAOYSA-N
XLogP2.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(1S,4aR,8R,8aR)-8-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
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(1S,2S,4R,7R)-2-phenylbicyclo[2.2.1]heptan-7-ol
CID 102585788
3-(2-phenylcyclopropyl)-N-propylcyclohexan-1-amine
CID 116518288
(7aS)-2-methyl-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67618847
cis-(2R,4S)-4-cyclohexyl-1-deuterio-2-phenylcyclopentan-1-ol
CID 134902369
cis-(1S,2S)-2-phenylcyclohexan-1-amine;trans-(1R,2S)-2-phenylcyclohexan-1-ol
CID 158450943
(1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 13405457
6-phenyl-3-oxabicyclo[3.2.0]heptane
CID 73299099
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine?
The IUPAC name of 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine (CID 167142843) is 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine.
What is the SMILES notation for 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine?
The canonical SMILES for 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine is NC1C(c2ccccc2)CC2CCCC21.
What is the InChIKey of 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine?
The InChIKey is ANKOTCMFOIYDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c15-14-12-8-4-7-11(12)9-13(14)10-5-2-1-3-6-10/h1-3,5-6,11-14H,4,7-9,15H2.
What are the key properties of 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine?
2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine has a molecular weight of 201.31 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-amine is sourced from PubChem (CID 167142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).