2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H28N2O — CID 103071078

IUPAC2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=C(CNCC)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H28N2O/c1-3-16-10-13(2)11-17-9-8-15(18)7-5-4-6-14(15)12-17/h14,16,18H,2-12H2,1H3
InChIKeyGZGZNXZLKZTSCS-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103071078) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103071078
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=C(CNCC)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H28N2O/c1-3-16-10-13(2)11-17-9-8-15(18)7-5-4-6-14(15)12-17/h14,16,18H,2-12H2,1H3
InChIKeyGZGZNXZLKZTSCS-UHFFFAOYSA-N
XLogP1.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

Decahydroisoquinolin-4a-ol
CID 3136120
(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 711578
(S)-4a-hydroxyoctahydroisoquinoline
CID 69226998
(4aR,8aS)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 751494
(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 751495
(4As,8as)-octahydroisoquinolin-4a(2h)-ol
CID 751498
2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 4111740
(4aR,8aS)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6925438
(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6936934
(4aS,8aS)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6936935
(4aS,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6936936
2-(3-Amino-2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81096864

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103071078) is 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is C=C(CNCC)CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is GZGZNXZLKZTSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-3-16-10-13(2)11-17-9-8-15(18)7-5-4-6-14(15)12-17/h14,16,18H,2-12H2,1H3.
What are the key properties of 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 252.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylaminomethyl)prop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103071078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).