ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane

C17H31N — CID 144927592

IUPACethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
SMILESCC.CCC.CC[C@@H]1Cc2ccccc2CN1C
InChIInChI=1S/C12H17N.C3H8.C2H6/c1-3-12-8-10-6-4-5-7-11(10)9-13(12)2;1-3-2;1-2/h4-7,12H,3,8-9H2,1-2H3;3H2,1-2H3;1-2H3/t12-;;/m1../s1
InChIKeyLPWWTBUMSXLGFA-CURYUGHLSA-N
MW249.44 g/mol
LogP4.90
Rot. Bonds1

About ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane

ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane (PubChem CID 144927592) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane.

Molecular Properties

Compound Nameethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
PubChem CID144927592
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Nameethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
SMILESCC.CCC.CC[C@@H]1Cc2ccccc2CN1C
InChIInChI=1S/C12H17N.C3H8.C2H6/c1-3-12-8-10-6-4-5-7-11(10)9-13(12)2;1-3-2;1-2/h4-7,12H,3,8-9H2,1-2H3;3H2,1-2H3;1-2H3/t12-;;/m1../s1
InChIKeyLPWWTBUMSXLGFA-CURYUGHLSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22891660
(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
CID 20699474
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
(3R)-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 140914018
(3R)-3-ethyl-2-iodo-3,4-dihydro-1H-isoquinoline
CID 126732375
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 90146748
3-ethyl-2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 23344298
(3S)-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14548165
2-methoxy-N-methyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]ethanamine
CID 90146772
ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 177193029
3-ethoxy-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]propanamide
CID 70756048
1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 135214409

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane?
The IUPAC name of ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane (CID 144927592) is ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane.
What is the SMILES notation for ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane?
The canonical SMILES for ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane is CC.CCC.CC[C@@H]1Cc2ccccc2CN1C.
What is the InChIKey of ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane?
The InChIKey is LPWWTBUMSXLGFA-CURYUGHLSA-N. The full InChI is InChI=1S/C12H17N.C3H8.C2H6/c1-3-12-8-10-6-4-5-7-11(10)9-13(12)2;1-3-2;1-2/h4-7,12H,3,8-9H2,1-2H3;3H2,1-2H3;1-2H3/t12-;;/m1../s1.
What are the key properties of ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane?
ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane has a molecular weight of 249.44 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane is sourced from PubChem (CID 144927592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).