5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol

C19H23NO — CID 82965331

IUPAC5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
SMILESCc1ccc(C(C)N2CCc3ccccc3CC2)c(O)c1
InChIInChI=1S/C19H23NO/c1-14-7-8-18(19(21)13-14)15(2)20-11-9-16-5-3-4-6-17(16)10-12-20/h3-8,13,15,21H,9-12H2,1-2H3
InChIKeyOGKQMVYLDBTQKJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.86
Rot. Bonds2

About 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol

5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol (PubChem CID 82965331) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
PubChem CID82965331
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
SMILESCc1ccc(C(C)N2CCc3ccccc3CC2)c(O)c1
InChIInChI=1S/C19H23NO/c1-14-7-8-18(19(21)13-14)15(2)20-11-9-16-5-3-4-6-17(16)10-12-20/h3-8,13,15,21H,9-12H2,1-2H3
InChIKeyOGKQMVYLDBTQKJ-UHFFFAOYSA-N
XLogP3.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol
CID 82979195
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
2-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-5-methylphenol
CID 82977653
2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-5-methylphenol
CID 82959418
5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979303
2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
CID 82965233
2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol
CID 82980851
2-[1-(2-ethylmorpholin-4-yl)ethyl]-5-methylphenol
CID 82976718
4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
CID 82975216
2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
CID 82979640
5-methyl-2-[1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenol
CID 82961971
2-[1-(3-methoxy-4-methylpiperidin-1-yl)ethyl]-5-methylphenol
CID 102969229

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol (CID 82965331) is 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol is Cc1ccc(C(C)N2CCc3ccccc3CC2)c(O)c1.
What is the InChIKey of 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol?
The InChIKey is OGKQMVYLDBTQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-14-7-8-18(19(21)13-14)15(2)20-11-9-16-5-3-4-6-17(16)10-12-20/h3-8,13,15,21H,9-12H2,1-2H3.
What are the key properties of 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol?
5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol has a molecular weight of 281.40 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol is sourced from PubChem (CID 82965331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).