7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol

C19H22ClNO2 — CID 142979727

IUPAC7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol
SMILESCc1cccc(C2CN(C)CCCc3c2cc(O)c(O)c3Cl)c1
InChIInChI=1S/C19H22ClNO2/c1-12-5-3-6-13(9-12)16-11-21(2)8-4-7-14-15(16)10-17(22)19(23)18(14)20/h3,5-6,9-10,16,22-23H,4,7-8,11H2,1-2H3
InChIKeyAVNNADDFWRWCGD-UHFFFAOYSA-N
MW331.84 g/mol
LogP4.07
Rot. Bonds1

About 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol

7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol (PubChem CID 142979727) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol.

Molecular Properties

Compound Name7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol
PubChem CID142979727
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol
SMILESCc1cccc(C2CN(C)CCCc3c2cc(O)c(O)c3Cl)c1
InChIInChI=1S/C19H22ClNO2/c1-12-5-3-6-13(9-12)16-11-21(2)8-4-7-14-15(16)10-17(22)19(23)18(14)20/h3,5-6,9-10,16,22-23H,4,7-8,11H2,1-2H3
InChIKeyAVNNADDFWRWCGD-UHFFFAOYSA-N
XLogP4.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 71188407
3-methyl-5,9-bis(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide
CID 44588957
9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
CID 12909791
(5S)-9-bromo-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 57340518
6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
CID 45261596
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzoic acid
CID 22386852
(4R)-4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497717
(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 6604885
(4S)-7-methoxy-2-methyl-4-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 71497003
5-(8-bromo-6-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-methylphenol
CID 135207424
(4R)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 71497499
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
CID 142248465

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol?
The IUPAC name of 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol (CID 142979727) is 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol.
What is the SMILES notation for 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol?
The canonical SMILES for 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol is Cc1cccc(C2CN(C)CCCc3c2cc(O)c(O)c3Cl)c1.
What is the InChIKey of 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol?
The InChIKey is AVNNADDFWRWCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-12-5-3-6-13(9-12)16-11-21(2)8-4-7-14-15(16)10-17(22)19(23)18(14)20/h3,5-6,9-10,16,22-23H,4,7-8,11H2,1-2H3.
What are the key properties of 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol?
7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol has a molecular weight of 331.84 g/mol, XLogP of 4.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-1-(3-methylphenyl)-2,4,5,6-tetrahydro-1H-3-benzazocine-8,9-diol is sourced from PubChem (CID 142979727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).