1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane

C12H16Cl2N2 — CID 82300897

IUPAC1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane
SMILESCC1CNCCCN1c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2N2/c1-9-8-15-5-2-6-16(9)12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyFUXQXIKLMXZLHM-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.18
Rot. Bonds1

About 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane

1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane (PubChem CID 82300897) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane
PubChem CID82300897
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane
SMILESCC1CNCCCN1c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2N2/c1-9-8-15-5-2-6-16(9)12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,2,5-6,8H2,1H3
InChIKeyFUXQXIKLMXZLHM-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane (CID 82300897) is 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane is CC1CNCCCN1c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane?
The InChIKey is FUXQXIKLMXZLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c1-9-8-15-5-2-6-16(9)12-7-10(13)3-4-11(12)14/h3-4,7,9,15H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane?
1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane has a molecular weight of 259.18 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-methyl-1,4-diazepane is sourced from PubChem (CID 82300897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).