1,4-dimethyl-2,3,4,5-tetrahydroazepine

C8H15N — CID 59015749

IUPAC1,4-dimethyl-2,3,4,5-tetrahydroazepine
SMILESCC1CC=CN(C)CC1
InChIInChI=1S/C8H15N/c1-8-4-3-6-9(2)7-5-8/h3,6,8H,4-5,7H2,1-2H3
InChIKeyRAPXHPDHQDENDL-UHFFFAOYSA-N
MW125.21 g/mol
LogP1.86
Rot. Bonds

About 1,4-dimethyl-2,3,4,5-tetrahydroazepine

1,4-dimethyl-2,3,4,5-tetrahydroazepine (PubChem CID 59015749) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1,4-dimethyl-2,3,4,5-tetrahydroazepine
PubChem CID59015749
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name1,4-dimethyl-2,3,4,5-tetrahydroazepine
SMILESCC1CC=CN(C)CC1
InChIInChI=1S/C8H15N/c1-8-4-3-6-9(2)7-5-8/h3,6,8H,4-5,7H2,1-2H3
InChIKeyRAPXHPDHQDENDL-UHFFFAOYSA-N
XLogP1.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1,4-dimethyl-2,3,4,5-tetrahydroazepine (CID 59015749) is 1,4-dimethyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1,4-dimethyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1,4-dimethyl-2,3,4,5-tetrahydroazepine is CC1CC=CN(C)CC1.
What is the InChIKey of 1,4-dimethyl-2,3,4,5-tetrahydroazepine?
The InChIKey is RAPXHPDHQDENDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-8-4-3-6-9(2)7-5-8/h3,6,8H,4-5,7H2,1-2H3.
What are the key properties of 1,4-dimethyl-2,3,4,5-tetrahydroazepine?
1,4-dimethyl-2,3,4,5-tetrahydroazepine has a molecular weight of 125.21 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 59015749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).