4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol

C18H21NO — CID 45486668

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1CN1CCc2ccccc2C1
InChIInChI=1S/C18H21NO/c1-13-9-17(20)10-14(2)18(13)12-19-8-7-15-5-3-4-6-16(15)11-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3
InChIKeyKRLGKLFSXONQID-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.57
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol (PubChem CID 45486668) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
PubChem CID45486668
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1CN1CCc2ccccc2C1
InChIInChI=1S/C18H21NO/c1-13-9-17(20)10-14(2)18(13)12-19-8-7-15-5-3-4-6-16(15)11-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3
InChIKeyKRLGKLFSXONQID-UHFFFAOYSA-N
XLogP3.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)propyl]-3,5-dimethylphenol
CID 156766612
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
3,5-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol
CID 68619963
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)pyridin-3-ol
CID 82974168
2-[(2-methylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 140988917
3,5-bis(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypyran-2-one
CID 71754396
2-[(2-methyl-1H-pyrrol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 141136072
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155532589
5-methyl-4-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,3-diol
CID 24928567
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117220761
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol (CID 45486668) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol is Cc1cc(O)cc(C)c1CN1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol?
The InChIKey is KRLGKLFSXONQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-13-9-17(20)10-14(2)18(13)12-19-8-7-15-5-3-4-6-16(15)11-19/h3-6,9-10,20H,7-8,11-12H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol has a molecular weight of 267.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol is sourced from PubChem (CID 45486668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).