4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane

C14H21N — CID 134365638

IUPAC4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane
SMILESCN1CCCC(C2=CCC=CC=C2)CC1
InChIInChI=1S/C14H21N/c1-15-11-6-9-14(10-12-15)13-7-4-2-3-5-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3
InChIKeyVDCKPSCMOXPHPN-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.16
Rot. Bonds1

About 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane

4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane (PubChem CID 134365638) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane.

Molecular Properties

Compound Name4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane
PubChem CID134365638
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane
SMILESCN1CCCC(C2=CCC=CC=C2)CC1
InChIInChI=1S/C14H21N/c1-15-11-6-9-14(10-12-15)13-7-4-2-3-5-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3
InChIKeyVDCKPSCMOXPHPN-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane?
The IUPAC name of 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane (CID 134365638) is 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane.
What is the SMILES notation for 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane?
The canonical SMILES for 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane is CN1CCCC(C2=CCC=CC=C2)CC1.
What is the InChIKey of 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane?
The InChIKey is VDCKPSCMOXPHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-15-11-6-9-14(10-12-15)13-7-4-2-3-5-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3.
What are the key properties of 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane?
4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane has a molecular weight of 203.33 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,4,6-trien-1-yl-1-methylazepane is sourced from PubChem (CID 134365638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).