2-(3-chlorophenyl)azepane;hydrochloride

C12H17Cl2N — CID 46835309

IUPAC2-(3-chlorophenyl)azepane;hydrochloride
SMILESCl.Clc1cccc(C2CCCCCN2)c1
InChIInChI=1S/C12H16ClN.ClH/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12;/h4-6,9,12,14H,1-3,7-8H2;1H
InChIKeyHMOVVBSIDQTUFM-UHFFFAOYSA-N
MW246.18 g/mol
LogP3.97
Rot. Bonds1

About 2-(3-chlorophenyl)azepane;hydrochloride

2-(3-chlorophenyl)azepane;hydrochloride (PubChem CID 46835309) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-(3-chlorophenyl)azepane;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)azepane;hydrochloride
PubChem CID46835309
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name2-(3-chlorophenyl)azepane;hydrochloride
SMILESCl.Clc1cccc(C2CCCCCN2)c1
InChIInChI=1S/C12H16ClN.ClH/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12;/h4-6,9,12,14H,1-3,7-8H2;1H
InChIKeyHMOVVBSIDQTUFM-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)azepane;hydrochloride?
The IUPAC name of 2-(3-chlorophenyl)azepane;hydrochloride (CID 46835309) is 2-(3-chlorophenyl)azepane;hydrochloride.
What is the SMILES notation for 2-(3-chlorophenyl)azepane;hydrochloride?
The canonical SMILES for 2-(3-chlorophenyl)azepane;hydrochloride is Cl.Clc1cccc(C2CCCCCN2)c1.
What is the InChIKey of 2-(3-chlorophenyl)azepane;hydrochloride?
The InChIKey is HMOVVBSIDQTUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN.ClH/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12;/h4-6,9,12,14H,1-3,7-8H2;1H.
What are the key properties of 2-(3-chlorophenyl)azepane;hydrochloride?
2-(3-chlorophenyl)azepane;hydrochloride has a molecular weight of 246.18 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)azepane;hydrochloride is sourced from PubChem (CID 46835309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).