(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol

C18H20NO+ — CID 101143691

IUPAC(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol
SMILESC[C@H]([C@@H](O)c1ccccc1)[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C18H20NO/c1-14(18(20)16-8-3-2-4-9-16)19-12-11-15-7-5-6-10-17(15)13-19/h2-10,13-14,18,20H,11-12H2,1H3/q+1/t14-,18-/m1/s1
InChIKeyOMEMSKPNUKGNIX-RDTXWAMCSA-N
MW266.36 g/mol
LogP2.80
Rot. Bonds3

About (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol

(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol (PubChem CID 101143691) has the molecular formula C18H20NO+ and a molecular weight of 266.36 g/mol. Its IUPAC name is (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol
PubChem CID101143691
Molecular FormulaC18H20NO+
Molecular Weight266.36 g/mol
Exact Mass266.15
IUPAC Name(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol
SMILESC[C@H]([C@@H](O)c1ccccc1)[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C18H20NO/c1-14(18(20)16-8-3-2-4-9-16)19-12-11-15-7-5-6-10-17(15)13-19/h2-10,13-14,18,20H,11-12H2,1H3/q+1/t14-,18-/m1/s1
InChIKeyOMEMSKPNUKGNIX-RDTXWAMCSA-N
XLogP2.80
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-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

2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
CID 10626711
1,2-diphenylethane-1,2-diol
CID 159073808
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol
CID 11828023
(1R,2S)-2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
CID 7004662
2-(6-methyl-5,7-dihydrobenzo[d][2]benzazepin-6-ium-6-yl)-1-phenylpropan-1-ol
CID 2775300
(1S)-1-phenylethanol
CID 157125626
benzene;2-phenylethane-1,1,2-triol
CID 174439943
ethene;2-methyl-1-phenyl-3-sulfanylbut-3-en-1-ol
CID 142008982

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol?
The IUPAC name of (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol (CID 101143691) is (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol.
What is the SMILES notation for (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol?
The canonical SMILES for (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol is C[C@H]([C@@H](O)c1ccccc1)[N+]1=Cc2ccccc2CC1.
What is the InChIKey of (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol?
The InChIKey is OMEMSKPNUKGNIX-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H20NO/c1-14(18(20)16-8-3-2-4-9-16)19-12-11-15-7-5-6-10-17(15)13-19/h2-10,13-14,18,20H,11-12H2,1H3/q+1/t14-,18-/m1/s1.
What are the key properties of (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol?
(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol has a molecular weight of 266.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol is sourced from PubChem (CID 101143691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).