3,7-dimethyl-3H-azepine

C8H11N — CID 90898993

IUPAC3,7-dimethyl-3H-azepine
SMILESCC1=CC=CC(C)C=N1
InChIInChI=1S/C8H11N/c1-7-4-3-5-8(2)9-6-7/h3-7H,1-2H3
InChIKeyVTRKHTAEFAPNAW-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.17
Rot. Bonds

About 3,7-dimethyl-3H-azepine

3,7-dimethyl-3H-azepine (PubChem CID 90898993) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 3,7-dimethyl-3H-azepine.

Molecular Properties

Compound Name3,7-dimethyl-3H-azepine
PubChem CID90898993
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name3,7-dimethyl-3H-azepine
SMILESCC1=CC=CC(C)C=N1
InChIInChI=1S/C8H11N/c1-7-4-3-5-8(2)9-6-7/h3-7H,1-2H3
InChIKeyVTRKHTAEFAPNAW-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3H-azepine?
The IUPAC name of 3,7-dimethyl-3H-azepine (CID 90898993) is 3,7-dimethyl-3H-azepine.
What is the SMILES notation for 3,7-dimethyl-3H-azepine?
The canonical SMILES for 3,7-dimethyl-3H-azepine is CC1=CC=CC(C)C=N1.
What is the InChIKey of 3,7-dimethyl-3H-azepine?
The InChIKey is VTRKHTAEFAPNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-3-5-8(2)9-6-7/h3-7H,1-2H3.
What are the key properties of 3,7-dimethyl-3H-azepine?
3,7-dimethyl-3H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3H-azepine is sourced from PubChem (CID 90898993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).