1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane

C15H27ClN2 — CID 143065016

IUPAC1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane
SMILESCC.CN1CCCN(C2=CCCC(Cl)C=C2)CC1
InChIInChI=1S/C13H21ClN2.C2H6/c1-15-8-3-9-16(11-10-15)13-5-2-4-12(14)6-7-13;1-2/h5-7,12H,2-4,8-11H2,1H3;1-2H3
InChIKeyGEEYBSUAOPZWHV-UHFFFAOYSA-N
MW270.85 g/mol
LogP3.49
Rot. Bonds1

About 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane

1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane (PubChem CID 143065016) has the molecular formula C15H27ClN2 and a molecular weight of 270.85 g/mol. Its IUPAC name is 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane.

Molecular Properties

Compound Name1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane
PubChem CID143065016
Molecular FormulaC15H27ClN2
Molecular Weight270.85 g/mol
Exact Mass270.19
IUPAC Name1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane
SMILESCC.CN1CCCN(C2=CCCC(Cl)C=C2)CC1
InChIInChI=1S/C13H21ClN2.C2H6/c1-15-8-3-9-16(11-10-15)13-5-2-4-12(14)6-7-13;1-2/h5-7,12H,2-4,8-11H2,1H3;1-2H3
InChIKeyGEEYBSUAOPZWHV-UHFFFAOYSA-N
XLogP3.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.85
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexa-1,5-dien-1-yl-4-methylpiperazine;ethane
CID 143478856
ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine
CID 91221169
1-(2,3-dihydropyridin-5-yl)-4-methylpiperazine;ethane
CID 170605103
1-methyl-4-(5-methylcyclohepta-1,4,6-trien-1-yl)piperazine
CID 155476257
N-methyl-4-(4-methylpiperazin-1-yl)-N-propylcyclohexa-2,4-dien-1-amine
CID 167253998
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
1-methyl-5-(4-methylpiperazin-1-yl)cyclohexa-3,5-diene-1,2-diamine
CID 154457178
(6R)-6-methyl-2,3,5,6-tetrahydroindolizine
CID 89384669
1-cyclohexa-1,3-dien-1-yl-4-methyl-1,4-diazepane
CID 129125449
1-(4-iodocyclohexa-1,5-dien-1-yl)piperidine
CID 67558212

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane?
The IUPAC name of 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane (CID 143065016) is 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane.
What is the SMILES notation for 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane?
The canonical SMILES for 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane is CC.CN1CCCN(C2=CCCC(Cl)C=C2)CC1.
What is the InChIKey of 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane?
The InChIKey is GEEYBSUAOPZWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2.C2H6/c1-15-8-3-9-16(11-10-15)13-5-2-4-12(14)6-7-13;1-2/h5-7,12H,2-4,8-11H2,1H3;1-2H3.
What are the key properties of 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane?
1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane has a molecular weight of 270.85 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorocyclohepta-1,6-dien-1-yl)-4-methyl-1,4-diazepane;ethane is sourced from PubChem (CID 143065016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).