4-[(3,4-dichlorophenyl)methyl]azepane

C13H17Cl2N — CID 83261164

IUPAC4-[(3,4-dichlorophenyl)methyl]azepane
SMILESClc1ccc(CC2CCCNCC2)cc1Cl
InChIInChI=1S/C13H17Cl2N/c14-12-4-3-11(9-13(12)15)8-10-2-1-6-16-7-5-10/h3-4,9-10,16H,1-2,5-8H2
InChIKeyVXPACBZIKAZPOH-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.93
Rot. Bonds2

About 4-[(3,4-dichlorophenyl)methyl]azepane

4-[(3,4-dichlorophenyl)methyl]azepane (PubChem CID 83261164) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]azepane.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]azepane
PubChem CID83261164
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name4-[(3,4-dichlorophenyl)methyl]azepane
SMILESClc1ccc(CC2CCCNCC2)cc1Cl
InChIInChI=1S/C13H17Cl2N/c14-12-4-3-11(9-13(12)15)8-10-2-1-6-16-7-5-10/h3-4,9-10,16H,1-2,5-8H2
InChIKeyVXPACBZIKAZPOH-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
2-chloro-N,N-dimethyl-5-(piperidin-4-ylmethyl)aniline
CID 117117892
4-[(3-chloro-4-cyclopentyloxyphenyl)methyl]piperidine
CID 117474203
4-[(4-iodophenyl)methyl]azepane
CID 83262135
4-(azepan-4-ylmethyl)phenol
CID 83261604
4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-amine
CID 83262000
4-[(3-bromo-4-fluorophenyl)methyl]azepane
CID 83262334
4-[3-(3,4-dichlorophenyl)propyl]piperidine;hydrochloride
CID 3059025
3-(azepan-4-ylmethyl)phenol
CID 83261812
4-[(3-chloro-4-propan-2-ylsulfanylphenyl)methyl]piperidine
CID 117456610
6-(azepan-4-ylmethyl)quinoline
CID 155906957
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]azepane?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]azepane (CID 83261164) is 4-[(3,4-dichlorophenyl)methyl]azepane.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]azepane?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]azepane is Clc1ccc(CC2CCCNCC2)cc1Cl.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]azepane?
The InChIKey is VXPACBZIKAZPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c14-12-4-3-11(9-13(12)15)8-10-2-1-6-16-7-5-10/h3-4,9-10,16H,1-2,5-8H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]azepane?
4-[(3,4-dichlorophenyl)methyl]azepane has a molecular weight of 258.19 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]azepane is sourced from PubChem (CID 83261164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).