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

C17H18ClNO — CID 82980522

IUPAC2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
SMILESOc1ccc(CN2CCc3ccccc3CC2)cc1Cl
InChIInChI=1S/C17H18ClNO/c18-16-11-13(5-6-17(16)20)12-19-9-7-14-3-1-2-4-15(14)8-10-19/h1-6,11,20H,7-10,12H2
InChIKeyBICIOJWYFQUOKC-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.65
Rot. Bonds2

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

2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol (PubChem CID 82980522) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol.

Molecular Properties

Compound Name2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
PubChem CID82980522
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
SMILESOc1ccc(CN2CCc3ccccc3CC2)cc1Cl
InChIInChI=1S/C17H18ClNO/c18-16-11-13(5-6-17(16)20)12-19-9-7-14-3-1-2-4-15(14)8-10-19/h1-6,11,20H,7-10,12H2
InChIKeyBICIOJWYFQUOKC-UHFFFAOYSA-N
XLogP3.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
2-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82986596
2-chloro-4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenol
CID 82980138
2-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenol
CID 82981318
2-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]phenol
CID 113282904
2-chloro-4-[[4-(2-methoxyphenoxy)piperidin-1-yl]methyl]phenol
CID 56883892
2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115903994
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
CID 117221492
2-chloro-4-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974406
2-chloro-4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80550899
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The IUPAC name of 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol (CID 82980522) is 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol.
What is the SMILES notation for 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The canonical SMILES for 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol is Oc1ccc(CN2CCc3ccccc3CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The InChIKey is BICIOJWYFQUOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-16-11-13(5-6-17(16)20)12-19-9-7-14-3-1-2-4-15(14)8-10-19/h1-6,11,20H,7-10,12H2.
What are the key properties of 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol has a molecular weight of 287.79 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol is sourced from PubChem (CID 82980522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).