1-[(2,3-dichlorophenyl)methyl]azepane

C13H17Cl2N — CID 1377164

IUPAC1-[(2,3-dichlorophenyl)methyl]azepane
SMILESClc1cccc(CN2CCCCCC2)c1Cl
InChIInChI=1S/C13H17Cl2N/c14-12-7-5-6-11(13(12)15)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2
InChIKeySUNNFNXTVDTAKW-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.37
Rot. Bonds2

About 1-[(2,3-dichlorophenyl)methyl]azepane

1-[(2,3-dichlorophenyl)methyl]azepane (PubChem CID 1377164) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]azepane
PubChem CID1377164
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name1-[(2,3-dichlorophenyl)methyl]azepane
SMILESClc1cccc(CN2CCCCCC2)c1Cl
InChIInChI=1S/C13H17Cl2N/c14-12-7-5-6-11(13(12)15)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2
InChIKeySUNNFNXTVDTAKW-UHFFFAOYSA-N
XLogP4.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]azepane?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]azepane (CID 1377164) is 1-[(2,3-dichlorophenyl)methyl]azepane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]azepane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]azepane is Clc1cccc(CN2CCCCCC2)c1Cl.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]azepane?
The InChIKey is SUNNFNXTVDTAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c14-12-7-5-6-11(13(12)15)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2.
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]azepane?
1-[(2,3-dichlorophenyl)methyl]azepane has a molecular weight of 258.19 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]azepane is sourced from PubChem (CID 1377164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).