4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol

C17H18BrNO — CID 82979851

IUPAC4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
SMILESOc1ccc(Br)c(CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C17H18BrNO/c18-17-8-7-16(20)10-15(17)12-19-9-3-6-13-4-1-2-5-14(13)11-19/h1-2,4-5,7-8,10,20H,3,6,9,11-12H2
InChIKeyYCXZQYDEYGDUDX-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.10
Rot. Bonds2

About 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol

4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol (PubChem CID 82979851) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol.

Molecular Properties

Compound Name4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
PubChem CID82979851
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol
SMILESOc1ccc(Br)c(CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C17H18BrNO/c18-17-8-7-16(20)10-15(17)12-19-9-3-6-13-4-1-2-5-14(13)11-19/h1-2,4-5,7-8,10,20H,3,6,9,11-12H2
InChIKeyYCXZQYDEYGDUDX-UHFFFAOYSA-N
XLogP4.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyridin-3-ol
CID 82979220
2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
2-[(4-bromothiophen-2-yl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63152807
4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982008
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
2-benzyl-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 142634815
4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
CID 82957019
2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 115617285
4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82980054
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117220761
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol?
The IUPAC name of 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol (CID 82979851) is 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol.
What is the SMILES notation for 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol?
The canonical SMILES for 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol is Oc1ccc(Br)c(CN2CCCc3ccccc3C2)c1.
What is the InChIKey of 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol?
The InChIKey is YCXZQYDEYGDUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c18-17-8-7-16(20)10-15(17)12-19-9-3-6-13-4-1-2-5-14(13)11-19/h1-2,4-5,7-8,10,20H,3,6,9,11-12H2.
What are the key properties of 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol?
4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol has a molecular weight of 332.24 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)phenol is sourced from PubChem (CID 82979851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).