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

C16H31NO2 — CID 107263746

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CN1CCC2CCCCC2C1
InChIInChI=1S/C16H31NO2/c1-2-3-10-19-13-16(18)12-17-9-8-14-6-4-5-7-15(14)11-17/h14-16,18H,2-13H2,1H3
InChIKeyLOTZUZGYMMNOMS-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.68
Rot. Bonds7

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol (PubChem CID 107263746) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
PubChem CID107263746
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CN1CCC2CCCCC2C1
InChIInChI=1S/C16H31NO2/c1-2-3-10-19-13-16(18)12-17-9-8-14-6-4-5-7-15(14)11-17/h14-16,18H,2-13H2,1H3
InChIKeyLOTZUZGYMMNOMS-UHFFFAOYSA-N
XLogP2.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol 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

1-butoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 107263942
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
CID 107264166
1-butoxy-3-[3-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 107263914
1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
CID 107264245
1-butoxy-3-(3-morpholin-4-ylpyrrolidin-1-yl)propan-2-ol
CID 107263875
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-butoxy-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264161
1-(3-butoxy-2-hydroxypropyl)-N-methylpiperidine-3-carboxamide
CID 107263994
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
CID 107263568
1-(3-amino-4-methylpyrrolidin-1-yl)-3-butoxypropan-2-ol
CID 107264251

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol (CID 107263746) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol is CCCCOCC(O)CN1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol?
The InChIKey is LOTZUZGYMMNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-2-3-10-19-13-16(18)12-17-9-8-14-6-4-5-7-15(14)11-17/h14-16,18H,2-13H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol has a molecular weight of 269.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-butoxypropan-2-ol is sourced from PubChem (CID 107263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).