[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen

C11H17NO — CID 177039068

IUPAC[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
SMILESCN1Cc2ccccc2C[C@H]1CO.[H][H]
InChIInChI=1S/C11H15NO.H2/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13;/h2-5,11,13H,6-8H2,1H3;1H/t11-;/m0./s1
InChIKeyPCRKJPHBTRTHHC-MERQFXBCSA-N
MW179.26 g/mol
LogP1.28
Rot. Bonds1

About [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen

[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen (PubChem CID 177039068) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen.

Molecular Properties

Compound Name[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
PubChem CID177039068
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
SMILESCN1Cc2ccccc2C[C@H]1CO.[H][H]
InChIInChI=1S/C11H15NO.H2/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13;/h2-5,11,13H,6-8H2,1H3;1H/t11-;/m0./s1
InChIKeyPCRKJPHBTRTHHC-MERQFXBCSA-N
XLogP1.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
ethane;(3R)-3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline;propane
CID 144927592
(3R)-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 140914018
(3S)-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 90146748
(5-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
CID 15933736
(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
(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
CID 21224017
1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione
CID 88885145
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
5-(aminomethyl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3,4-oxadiazol-2-amine;dihydrochloride
CID 154916771

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen?
The IUPAC name of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen (CID 177039068) is [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen.
What is the SMILES notation for [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen?
The canonical SMILES for [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen is CN1Cc2ccccc2C[C@H]1CO.[H][H].
What is the InChIKey of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen?
The InChIKey is PCRKJPHBTRTHHC-MERQFXBCSA-N. The full InChI is InChI=1S/C11H15NO.H2/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13;/h2-5,11,13H,6-8H2,1H3;1H/t11-;/m0./s1.
What are the key properties of [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen?
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen has a molecular weight of 179.26 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen is sourced from PubChem (CID 177039068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).