2-(2,4-dichlorophenyl)azepane;hydrochloride

C12H16Cl3N — CID 17389702

IUPAC2-(2,4-dichlorophenyl)azepane;hydrochloride
SMILESCl.Clc1ccc(C2CCCCCN2)c(Cl)c1
InChIInChI=1S/C12H15Cl2N.ClH/c13-9-5-6-10(11(14)8-9)12-4-2-1-3-7-15-12;/h5-6,8,12,15H,1-4,7H2;1H
InChIKeyQNOCTXCFENNUMM-UHFFFAOYSA-N
MW280.63 g/mol
LogP4.62
Rot. Bonds1

About 2-(2,4-dichlorophenyl)azepane;hydrochloride

2-(2,4-dichlorophenyl)azepane;hydrochloride (PubChem CID 17389702) has the molecular formula C12H16Cl3N and a molecular weight of 280.63 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)azepane;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)azepane;hydrochloride
PubChem CID17389702
Molecular FormulaC12H16Cl3N
Molecular Weight280.63 g/mol
Exact Mass279.03
IUPAC Name2-(2,4-dichlorophenyl)azepane;hydrochloride
SMILESCl.Clc1ccc(C2CCCCCN2)c(Cl)c1
InChIInChI=1S/C12H15Cl2N.ClH/c13-9-5-6-10(11(14)8-9)12-4-2-1-3-7-15-12;/h5-6,8,12,15H,1-4,7H2;1H
InChIKeyQNOCTXCFENNUMM-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(2,4-dichlorophenyl)piperidine;hydrochloride
CID 171195657
(2S)-2-(2-chloro-4-fluorophenyl)piperidine
CID 130642071
2-(4-chloro-2-fluorophenyl)pyrrolidine;hydrochloride
CID 170920629
(2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine;hydrochloride
CID 171196306
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
2-(2-chloro-4-fluorophenyl)pyrrolidine;hydrochloride
CID 77131964
(2R)-2-(4-bromo-2-chlorophenyl)pyrrolidine;hydrochloride
CID 171195907
2-(5-chloro-2-methoxyphenyl)azepane
CID 4015818
(2R)-2-(3-chlorophenyl)piperidine;hydrochloride
CID 154574647
3-chloro-4-pyrrolidin-2-ylphenol
CID 55271327
3-chloro-4-[(2S)-pyrrolidin-2-yl]phenol
CID 55252487
(2R)-2-(4-chloro-2-iodophenyl)pyrrolidine
CID 130648802

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)azepane;hydrochloride?
The IUPAC name of 2-(2,4-dichlorophenyl)azepane;hydrochloride (CID 17389702) is 2-(2,4-dichlorophenyl)azepane;hydrochloride.
What is the SMILES notation for 2-(2,4-dichlorophenyl)azepane;hydrochloride?
The canonical SMILES for 2-(2,4-dichlorophenyl)azepane;hydrochloride is Cl.Clc1ccc(C2CCCCCN2)c(Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)azepane;hydrochloride?
The InChIKey is QNOCTXCFENNUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N.ClH/c13-9-5-6-10(11(14)8-9)12-4-2-1-3-7-15-12;/h5-6,8,12,15H,1-4,7H2;1H.
What are the key properties of 2-(2,4-dichlorophenyl)azepane;hydrochloride?
2-(2,4-dichlorophenyl)azepane;hydrochloride has a molecular weight of 280.63 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)azepane;hydrochloride is sourced from PubChem (CID 17389702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).