(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol

C13H17NO — CID 21224017

IUPAC(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
SMILESC=CCN1Cc2ccccc2CC1CO
InChIInChI=1S/C13H17NO/c1-2-7-14-9-12-6-4-3-5-11(12)8-13(14)10-15/h2-6,13,15H,1,7-10H2
InChIKeyCQISSXAJFBOLAR-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.59
Rot. Bonds3

About (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol

(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol (PubChem CID 21224017) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol.

Molecular Properties

Compound Name(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
PubChem CID21224017
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
SMILESC=CCN1Cc2ccccc2CC1CO
InChIInChI=1S/C13H17NO/c1-2-7-14-9-12-6-4-3-5-11(12)8-13(14)10-15/h2-6,13,15H,1,7-10H2
InChIKeyCQISSXAJFBOLAR-UHFFFAOYSA-N
XLogP1.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid
CID 142749365
[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid
CID 157055493
2-phenyl-3-prop-2-enyl-2,4-dihydro-1,3-benzoxazine
CID 175023951
(3S)-2-hept-6-enyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107007899
(3R,3'S,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
CID 23789082
1-ethynyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 56588985
2-[(3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enoic acid
CID 167964480
2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide
CID 5059090
(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene
CID 70436215

Frequently Asked Questions

What is the IUPAC name of (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol?
The IUPAC name of (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol (CID 21224017) is (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol.
What is the SMILES notation for (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol?
The canonical SMILES for (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol is C=CCN1Cc2ccccc2CC1CO.
What is the InChIKey of (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol?
The InChIKey is CQISSXAJFBOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-7-14-9-12-6-4-3-5-11(12)8-13(14)10-15/h2-6,13,15H,1,7-10H2.
What are the key properties of (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol?
(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol has a molecular weight of 203.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol is sourced from PubChem (CID 21224017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).