1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane

C15H29ClN2 — CID 114192641

IUPAC1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane
SMILESClCCN1CCCN(CCC2CCCCC2)CC1
InChIInChI=1S/C15H29ClN2/c16-8-12-18-10-4-9-17(13-14-18)11-7-15-5-2-1-3-6-15/h15H,1-14H2
InChIKeyQGLCCAKHPMBZNU-UHFFFAOYSA-N
MW272.86 g/mol
LogP3.20
Rot. Bonds5

About 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane

1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane (PubChem CID 114192641) has the molecular formula C15H29ClN2 and a molecular weight of 272.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane
PubChem CID114192641
Molecular FormulaC15H29ClN2
Molecular Weight272.86 g/mol
Exact Mass272.20
IUPAC Name1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane
SMILESClCCN1CCCN(CCC2CCCCC2)CC1
InChIInChI=1S/C15H29ClN2/c16-8-12-18-10-4-9-17(13-14-18)11-7-15-5-2-1-3-6-15/h15H,1-14H2
InChIKeyQGLCCAKHPMBZNU-UHFFFAOYSA-N
XLogP3.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.86
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

carbanide;cyclopentane;1-(2-cyclopentylethyl)piperidine;dichlorotitanium;chloride
CID 162302406
4-cycloheptyl-1-(2-cyclohexylethyl)piperidine
CID 166912804
1-(2-cyclopropylethyl)pyrrolidine
CID 67632943
1-(3-cyclohexylpropyl)piperidine
CID 21333467
1-(2-chloroethyl)-4-cyclopentylpiperazine
CID 4741622
3-chloropropylcyclohexane;ethane;1-methylazetidine
CID 145242448
1-(2-cyclohexylethyl)-4,6-dimethyl-1,5-diazocane
CID 54977626
1-(2-chloroethyl)-4-(oxan-2-ylmethyl)-1,4-diazepane
CID 63387807
4-(2-pyrrolidin-1-ylethyl)cyclohexan-1-amine
CID 23627585
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
1-(6-cyclobutylhexyl)azetidine
CID 139396339
1-(2-cyclopentylethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 119923610

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane (CID 114192641) is 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane is ClCCN1CCCN(CCC2CCCCC2)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane?
The InChIKey is QGLCCAKHPMBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClN2/c16-8-12-18-10-4-9-17(13-14-18)11-7-15-5-2-1-3-6-15/h15H,1-14H2.
What are the key properties of 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane?
1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane has a molecular weight of 272.86 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(2-cyclohexylethyl)-1,4-diazepane is sourced from PubChem (CID 114192641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).