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

C18H21NO — CID 82979640

IUPAC2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
SMILESCC(c1ccccc1O)N1CCCc2ccccc2C1
InChIInChI=1S/C18H21NO/c1-14(17-10-4-5-11-18(17)20)19-12-6-9-15-7-2-3-8-16(15)13-19/h2-5,7-8,10-11,14,20H,6,9,12-13H2,1H3
InChIKeyVCYRJHQAOQUNCX-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.90
Rot. Bonds2

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

2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol (PubChem CID 82979640) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol.

Molecular Properties

Compound Name2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
PubChem CID82979640
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
SMILESCC(c1ccccc1O)N1CCCc2ccccc2C1
InChIInChI=1S/C18H21NO/c1-14(17-10-4-5-11-18(17)20)19-12-6-9-15-7-2-3-8-16(15)13-19/h2-5,7-8,10-11,14,20H,6,9,12-13H2,1H3
InChIKeyVCYRJHQAOQUNCX-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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

4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
CID 82975216
2-[1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]phenol
CID 82980720
2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol
CID 82979195
5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
CID 82965331
1-[4-[1-(2-hydroxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 82974185
4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
CID 63153151
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
CID 63573604
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
CID 63153236
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
CID 63153096
N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentan-1-amine
CID 83054132
1-pyridin-2-yl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine
CID 63155208
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol?
The IUPAC name of 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol (CID 82979640) is 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol.
What is the SMILES notation for 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol?
The canonical SMILES for 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol is CC(c1ccccc1O)N1CCCc2ccccc2C1.
What is the InChIKey of 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol?
The InChIKey is VCYRJHQAOQUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-14(17-10-4-5-11-18(17)20)19-12-6-9-15-7-2-3-8-16(15)13-19/h2-5,7-8,10-11,14,20H,6,9,12-13H2,1H3.
What are the key properties of 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol?
2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol has a molecular weight of 267.37 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol is sourced from PubChem (CID 82979640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).