4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol

C22H30N2O — CID 156766612

IUPAC4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1C[C@@H](CN1CCc2ccccc2C1)N(C)C
InChIInChI=1S/C22H30N2O/c1-16-11-21(25)12-17(2)22(16)13-20(23(3)4)15-24-10-9-18-7-5-6-8-19(18)14-24/h5-8,11-12,20,25H,9-10,13-15H2,1-4H3/t20-/m0/s1
InChIKeyFOFFNVRXTJEHNQ-FQEVSTJZSA-N
MW338.50 g/mol
LogP3.54
Rot. Bonds5

About 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol

4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol (PubChem CID 156766612) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol
PubChem CID156766612
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1C[C@@H](CN1CCc2ccccc2C1)N(C)C
InChIInChI=1S/C22H30N2O/c1-16-11-21(25)12-17(2)22(16)13-20(23(3)4)15-24-10-9-18-7-5-6-8-19(18)14-24/h5-8,11-12,20,25H,9-10,13-15H2,1-4H3/t20-/m0/s1
InChIKeyFOFFNVRXTJEHNQ-FQEVSTJZSA-N
XLogP3.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol 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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
(2S)-2-[[(3S)-2-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 73353035
(3S,4S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102236165
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol?
The IUPAC name of 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol (CID 156766612) is 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol?
The canonical SMILES for 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol is Cc1cc(O)cc(C)c1C[C@@H](CN1CCc2ccccc2C1)N(C)C.
What is the InChIKey of 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol?
The InChIKey is FOFFNVRXTJEHNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16-11-21(25)12-17(2)22(16)13-20(23(3)4)15-24-10-9-18-7-5-6-8-19(18)14-24/h5-8,11-12,20,25H,9-10,13-15H2,1-4H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol?
4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol has a molecular weight of 338.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol is sourced from PubChem (CID 156766612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).