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

C18H34N2O — CID 64798783

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CN1CCC2CCCCC2C1)C1CC1
InChIInChI=1S/C18H34N2O/c1-14(2)19-18(13-21,17-7-8-17)12-20-10-9-15-5-3-4-6-16(15)11-20/h14-17,19,21H,3-13H2,1-2H3
InChIKeyNFGBWHDMXYZWCF-UHFFFAOYSA-N
MW294.48 g/mol
LogP2.64
Rot. Bonds6

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

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64798783) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64798783
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CN1CCC2CCCCC2C1)C1CC1
InChIInChI=1S/C18H34N2O/c1-14(2)19-18(13-21,17-7-8-17)12-20-10-9-15-5-3-4-6-16(15)11-20/h14-17,19,21H,3-13H2,1-2H3
InChIKeyNFGBWHDMXYZWCF-UHFFFAOYSA-N
XLogP2.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(ethylamino)propan-1-ol
CID 64796232
2-cyclopropyl-3-[3-(diethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propan-1-ol
CID 64789899
2-cyclopropyl-3-morpholin-4-yl-2-(propan-2-ylamino)propan-1-ol
CID 64798204
2-cyclopropyl-2-(propan-2-ylamino)-3-(3,4,5-trimethylpiperazin-1-yl)propan-1-ol
CID 114540865
2-cyclopropyl-3-(2-methylazepan-1-yl)-2-(propan-2-ylamino)propan-1-ol
CID 64791236
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-cyclopropyl-2-(cyclopropylamino)propan-1-ol
CID 115562636
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N,3,3-trimethylbutan-2-amine
CID 66453843
2-cyclopropyl-3-methoxy-2-(propan-2-ylamino)propan-1-ol
CID 64804918
2-cyclopropyl-2-(methylamino)-3-(4-propan-2-ylpiperidin-1-yl)propan-1-ol
CID 103504047
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol
CID 64826996
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-methylpropan-2-amine
CID 61267047
2-cyclopropyl-3-methylsulfanyl-2-(propan-2-ylamino)propan-1-ol
CID 64806021

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol (CID 64798783) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(CO)(CN1CCC2CCCCC2C1)C1CC1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is NFGBWHDMXYZWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-14(2)19-18(13-21,17-7-8-17)12-20-10-9-15-5-3-4-6-16(15)11-20/h14-17,19,21H,3-13H2,1-2H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 294.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-cyclopropyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64798783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).