(2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol

C12H22N2O — CID 69367382

IUPAC(2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol
SMILESNC[C@@H](O)CC1NCCC2CCCC=C21
InChIInChI=1S/C12H22N2O/c13-8-10(15)7-12-11-4-2-1-3-9(11)5-6-14-12/h4,9-10,12,14-15H,1-3,5-8,13H2/t9?,10-,12?/m0/s1
InChIKeyGCESWUFQPNHDTN-YZRBJQDESA-N
MW210.32 g/mol
LogP0.78
Rot. Bonds3

About (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol

(2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol (PubChem CID 69367382) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol
PubChem CID69367382
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name(2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol
SMILESNC[C@@H](O)CC1NCCC2CCCC=C21
InChIInChI=1S/C12H22N2O/c13-8-10(15)7-12-11-4-2-1-3-9(11)5-6-14-12/h4,9-10,12,14-15H,1-3,5-8,13H2/t9?,10-,12?/m0/s1
InChIKeyGCESWUFQPNHDTN-YZRBJQDESA-N
XLogP0.78
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol (CID 69367382) is (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol is NC[C@@H](O)CC1NCCC2CCCC=C21.
What is the InChIKey of (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol?
The InChIKey is GCESWUFQPNHDTN-YZRBJQDESA-N. The full InChI is InChI=1S/C12H22N2O/c13-8-10(15)7-12-11-4-2-1-3-9(11)5-6-14-12/h4,9-10,12,14-15H,1-3,5-8,13H2/t9?,10-,12?/m0/s1.
What are the key properties of (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol?
(2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-(1,2,3,4,4a,5,6,7-octahydroisoquinolin-1-yl)propan-2-ol is sourced from PubChem (CID 69367382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).