3-(4-chlorophenyl)azepane;hydrochloride

C12H17Cl2N — CID 71779099

IUPAC3-(4-chlorophenyl)azepane;hydrochloride
SMILESCl.Clc1ccc(C2CCCCNC2)cc1
InChIInChI=1S/C12H16ClN.ClH/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11;/h4-7,11,14H,1-3,8-9H2;1H
InChIKeyCBDFFZKDANHGGL-UHFFFAOYSA-N
MW246.18 g/mol
LogP3.62
Rot. Bonds1

About 3-(4-chlorophenyl)azepane;hydrochloride

3-(4-chlorophenyl)azepane;hydrochloride (PubChem CID 71779099) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-(4-chlorophenyl)azepane;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)azepane;hydrochloride
PubChem CID71779099
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name3-(4-chlorophenyl)azepane;hydrochloride
SMILESCl.Clc1ccc(C2CCCCNC2)cc1
InChIInChI=1S/C12H16ClN.ClH/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11;/h4-7,11,14H,1-3,8-9H2;1H
InChIKeyCBDFFZKDANHGGL-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)azepane;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)azepane;hydrochloride (CID 71779099) is 3-(4-chlorophenyl)azepane;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)azepane;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)azepane;hydrochloride is Cl.Clc1ccc(C2CCCCNC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)azepane;hydrochloride?
The InChIKey is CBDFFZKDANHGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN.ClH/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11;/h4-7,11,14H,1-3,8-9H2;1H.
What are the key properties of 3-(4-chlorophenyl)azepane;hydrochloride?
3-(4-chlorophenyl)azepane;hydrochloride has a molecular weight of 246.18 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)azepane;hydrochloride is sourced from PubChem (CID 71779099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).