3,3,5-trimethyl-1,2,4,7-tetrahydroazepine

C9H17N — CID 14139782

IUPAC3,3,5-trimethyl-1,2,4,7-tetrahydroazepine
SMILESCC1=CCNCC(C)(C)C1
InChIInChI=1S/C9H17N/c1-8-4-5-10-7-9(2,3)6-8/h4,10H,5-7H2,1-3H3
InChIKeyBFDPFFUFRRVVQB-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.95
Rot. Bonds

About 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine

3,3,5-trimethyl-1,2,4,7-tetrahydroazepine (PubChem CID 14139782) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3,3,5-trimethyl-1,2,4,7-tetrahydroazepine
PubChem CID14139782
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3,3,5-trimethyl-1,2,4,7-tetrahydroazepine
SMILESCC1=CCNCC(C)(C)C1
InChIInChI=1S/C9H17N/c1-8-4-5-10-7-9(2,3)6-8/h4,10H,5-7H2,1-3H3
InChIKeyBFDPFFUFRRVVQB-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine?
The IUPAC name of 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine (CID 14139782) is 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine.
What is the SMILES notation for 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine?
The canonical SMILES for 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine is CC1=CCNCC(C)(C)C1.
What is the InChIKey of 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine?
The InChIKey is BFDPFFUFRRVVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8-4-5-10-7-9(2,3)6-8/h4,10H,5-7H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine?
3,3,5-trimethyl-1,2,4,7-tetrahydroazepine has a molecular weight of 139.24 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,2,4,7-tetrahydroazepine is sourced from PubChem (CID 14139782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).