2,4-dimethyl-3H-azepine

C8H11N — CID 91195972

IUPAC2,4-dimethyl-3H-azepine
SMILESCC1=CC=CN=C(C)C1
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-8(2)6-7/h3-5H,6H2,1-2H3
InChIKeyOJCMUFXLRRNJHD-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds

About 2,4-dimethyl-3H-azepine

2,4-dimethyl-3H-azepine (PubChem CID 91195972) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,4-dimethyl-3H-azepine.

Molecular Properties

Compound Name2,4-dimethyl-3H-azepine
PubChem CID91195972
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,4-dimethyl-3H-azepine
SMILESCC1=CC=CN=C(C)C1
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-8(2)6-7/h3-5H,6H2,1-2H3
InChIKeyOJCMUFXLRRNJHD-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(chloromethyl)-4-methyl-3H-azepine
CID 143013207
5-methylcyclohexa-2,4-dien-1-one
CID 12976806
4-methylcyclopenta-1,3-dien-1-ol
CID 72585144
3,6-dimethyl-4,5-dihydropyridazine;bis(2,4-dimethyl-3H-pyrrole);bis(2,5-dimethyl-1H-pyrrole)
CID 160706646
1-methyl-4-(4-methylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene
CID 59165307
(1Z,6Z)-1,5,7-trimethylcycloocta-1,3,6-triene
CID 143333898
(1E,3Z,5Z)-1,6-dimethylcyclodeca-1,3,5-triene
CID 121014169
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151
4-tert-butyl-2-methoxy-3H-azepine
CID 134996853

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3H-azepine?
The IUPAC name of 2,4-dimethyl-3H-azepine (CID 91195972) is 2,4-dimethyl-3H-azepine.
What is the SMILES notation for 2,4-dimethyl-3H-azepine?
The canonical SMILES for 2,4-dimethyl-3H-azepine is CC1=CC=CN=C(C)C1.
What is the InChIKey of 2,4-dimethyl-3H-azepine?
The InChIKey is OJCMUFXLRRNJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-3-5-9-8(2)6-7/h3-5H,6H2,1-2H3.
What are the key properties of 2,4-dimethyl-3H-azepine?
2,4-dimethyl-3H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3H-azepine is sourced from PubChem (CID 91195972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).