1,2,3-trimethyl-2,3,6,7-tetrahydroazepine

C9H17N — CID 58293724

IUPAC1,2,3-trimethyl-2,3,6,7-tetrahydroazepine
SMILESCC1C=CCCN(C)C1C
InChIInChI=1S/C9H17N/c1-8-6-4-5-7-10(3)9(8)2/h4,6,8-9H,5,7H2,1-3H3
InChIKeyRIWXMZXWSXCONX-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.90
Rot. Bonds

About 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine

1,2,3-trimethyl-2,3,6,7-tetrahydroazepine (PubChem CID 58293724) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1,2,3-trimethyl-2,3,6,7-tetrahydroazepine
PubChem CID58293724
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name1,2,3-trimethyl-2,3,6,7-tetrahydroazepine
SMILESCC1C=CCCN(C)C1C
InChIInChI=1S/C9H17N/c1-8-6-4-5-7-10(3)9(8)2/h4,6,8-9H,5,7H2,1-3H3
InChIKeyRIWXMZXWSXCONX-UHFFFAOYSA-N
XLogP1.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.90
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 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine (CID 58293724) is 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine is CC1C=CCCN(C)C1C.
What is the InChIKey of 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine?
The InChIKey is RIWXMZXWSXCONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8-6-4-5-7-10(3)9(8)2/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine?
1,2,3-trimethyl-2,3,6,7-tetrahydroazepine has a molecular weight of 139.24 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 58293724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).