2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol

C17H18ClNO — CID 115903994

IUPAC2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
SMILESOc1c(Cl)cccc1CN1CCc2ccccc2CC1
InChIInChI=1S/C17H18ClNO/c18-16-7-3-6-15(17(16)20)12-19-10-8-13-4-1-2-5-14(13)9-11-19/h1-7,20H,8-12H2
InChIKeyJTTNTMQINWHCRE-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.65
Rot. Bonds2

About 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol

2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol (PubChem CID 115903994) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol.

Molecular Properties

Compound Name2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
PubChem CID115903994
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
SMILESOc1c(Cl)cccc1CN1CCc2ccccc2CC1
InChIInChI=1S/C17H18ClNO/c18-16-7-3-6-15(17(16)20)12-19-10-8-13-4-1-2-5-14(13)9-11-19/h1-7,20H,8-12H2
InChIKeyJTTNTMQINWHCRE-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

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115958904
2-chloro-6-[(4-ethoxypiperidin-1-yl)methyl]phenol
CID 112553476
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 82980522
2-chloro-6-[(3,3-diethylpyrrolidin-1-yl)methyl]phenol
CID 112616380
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
2-chloro-6-[(3-methoxypyrrolidin-1-yl)methyl]phenol
CID 103542192
2-chloro-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenol
CID 114272041
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
2-chloro-6-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]phenol
CID 115958889
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 167863025

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The IUPAC name of 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol (CID 115903994) is 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol.
What is the SMILES notation for 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The canonical SMILES for 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol is Oc1c(Cl)cccc1CN1CCc2ccccc2CC1.
What is the InChIKey of 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
The InChIKey is JTTNTMQINWHCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-16-7-3-6-15(17(16)20)12-19-10-8-13-4-1-2-5-14(13)9-11-19/h1-7,20H,8-12H2.
What are the key properties of 2-chloro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol?
2-chloro-6-(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-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol is sourced from PubChem (CID 115903994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).