5-(3-chlorophenyl)-1-methyl-1,4-diazepane

C12H17ClN2 — CID 82287491

IUPAC5-(3-chlorophenyl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2/c1-15-7-5-12(14-6-8-15)10-3-2-4-11(13)9-10/h2-4,9,12,14H,5-8H2,1H3
InChIKeyASYWKHCJJBVUGL-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.31
Rot. Bonds1

About 5-(3-chlorophenyl)-1-methyl-1,4-diazepane

5-(3-chlorophenyl)-1-methyl-1,4-diazepane (PubChem CID 82287491) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1-methyl-1,4-diazepane
PubChem CID82287491
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name5-(3-chlorophenyl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2/c1-15-7-5-12(14-6-8-15)10-3-2-4-11(13)9-10/h2-4,9,12,14H,5-8H2,1H3
InChIKeyASYWKHCJJBVUGL-UHFFFAOYSA-N
XLogP2.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1-methyl-1,4-diazepane?
The IUPAC name of 5-(3-chlorophenyl)-1-methyl-1,4-diazepane (CID 82287491) is 5-(3-chlorophenyl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 5-(3-chlorophenyl)-1-methyl-1,4-diazepane?
The canonical SMILES for 5-(3-chlorophenyl)-1-methyl-1,4-diazepane is CN1CCNC(c2cccc(Cl)c2)CC1.
What is the InChIKey of 5-(3-chlorophenyl)-1-methyl-1,4-diazepane?
The InChIKey is ASYWKHCJJBVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-15-7-5-12(14-6-8-15)10-3-2-4-11(13)9-10/h2-4,9,12,14H,5-8H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-1-methyl-1,4-diazepane?
5-(3-chlorophenyl)-1-methyl-1,4-diazepane has a molecular weight of 224.73 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82287491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).