1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane

C12H27N — CID 143330432

IUPAC1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane
SMILESCC.CC.CC1=CCCCN(C)C1
InChIInChI=1S/C8H15N.2C2H6/c1-8-5-3-4-6-9(2)7-8;2*1-2/h5H,3-4,6-7H2,1-2H3;2*1-2H3
InChIKeyYFZZEYJJPCFEHA-UHFFFAOYSA-N
MW185.35 g/mol
LogP3.71
Rot. Bonds

About 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane

1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane (PubChem CID 143330432) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane.

Molecular Properties

Compound Name1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane
PubChem CID143330432
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Name1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane
SMILESCC.CC.CC1=CCCCN(C)C1
InChIInChI=1S/C8H15N.2C2H6/c1-8-5-3-4-6-9(2)7-8;2*1-2/h5H,3-4,6-7H2,1-2H3;2*1-2H3
InChIKeyYFZZEYJJPCFEHA-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane?
The IUPAC name of 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane (CID 143330432) is 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane.
What is the SMILES notation for 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane?
The canonical SMILES for 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane is CC.CC.CC1=CCCCN(C)C1.
What is the InChIKey of 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane?
The InChIKey is YFZZEYJJPCFEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.2C2H6/c1-8-5-3-4-6-9(2)7-8;2*1-2/h5H,3-4,6-7H2,1-2H3;2*1-2H3.
What are the key properties of 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane?
1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane has a molecular weight of 185.35 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2,3,4,7-tetrahydroazepine;ethane is sourced from PubChem (CID 143330432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).