1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane

C16H23ClN2 — CID 64942415

IUPAC1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCc1ccc(N2CCCNC(C)(C3CC3)C2)c(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-12-4-7-15(14(17)10-12)19-9-3-8-18-16(2,11-19)13-5-6-13/h4,7,10,13,18H,3,5-6,8-9,11H2,1-2H3
InChIKeyXBEOZBKVRDOXGZ-UHFFFAOYSA-N
MW278.83 g/mol
LogP3.62
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane

1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane (PubChem CID 64942415) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
PubChem CID64942415
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCc1ccc(N2CCCNC(C)(C3CC3)C2)c(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-12-4-7-15(14(17)10-12)19-9-3-8-18-16(2,11-19)13-5-6-13/h4,7,10,13,18H,3,5-6,8-9,11H2,1-2H3
InChIKeyXBEOZBKVRDOXGZ-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane (CID 64942415) is 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane is Cc1ccc(N2CCCNC(C)(C3CC3)C2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
The InChIKey is XBEOZBKVRDOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-12-4-7-15(14(17)10-12)19-9-3-8-18-16(2,11-19)13-5-6-13/h4,7,10,13,18H,3,5-6,8-9,11H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane?
1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane has a molecular weight of 278.83 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64942415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).