2-cyclopropyl-4,4-dimethylazepine

C11H15N — CID 170421896

IUPAC2-cyclopropyl-4,4-dimethylazepine
SMILESCC1(C)C=CC=NC(C2CC2)=C1
InChIInChI=1S/C11H15N/c1-11(2)6-3-7-12-10(8-11)9-4-5-9/h3,6-9H,4-5H2,1-2H3
InChIKeyPBRMQNSWESNPQB-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.95
Rot. Bonds1

About 2-cyclopropyl-4,4-dimethylazepine

2-cyclopropyl-4,4-dimethylazepine (PubChem CID 170421896) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 2-cyclopropyl-4,4-dimethylazepine.

Molecular Properties

Compound Name2-cyclopropyl-4,4-dimethylazepine
PubChem CID170421896
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name2-cyclopropyl-4,4-dimethylazepine
SMILESCC1(C)C=CC=NC(C2CC2)=C1
InChIInChI=1S/C11H15N/c1-11(2)6-3-7-12-10(8-11)9-4-5-9/h3,6-9H,4-5H2,1-2H3
InChIKeyPBRMQNSWESNPQB-UHFFFAOYSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4,4-dimethylazepine?
The IUPAC name of 2-cyclopropyl-4,4-dimethylazepine (CID 170421896) is 2-cyclopropyl-4,4-dimethylazepine.
What is the SMILES notation for 2-cyclopropyl-4,4-dimethylazepine?
The canonical SMILES for 2-cyclopropyl-4,4-dimethylazepine is CC1(C)C=CC=NC(C2CC2)=C1.
What is the InChIKey of 2-cyclopropyl-4,4-dimethylazepine?
The InChIKey is PBRMQNSWESNPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-11(2)6-3-7-12-10(8-11)9-4-5-9/h3,6-9H,4-5H2,1-2H3.
What are the key properties of 2-cyclopropyl-4,4-dimethylazepine?
2-cyclopropyl-4,4-dimethylazepine has a molecular weight of 161.25 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4,4-dimethylazepine is sourced from PubChem (CID 170421896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).