1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine

C11H21N — CID 90727417

IUPAC1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine
SMILESCC(C)C1(C)CC=CN(C)CC1
InChIInChI=1S/C11H21N/c1-10(2)11(3)6-5-8-12(4)9-7-11/h5,8,10H,6-7,9H2,1-4H3
InChIKeyXMYJXLMRRUIZEG-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.89
Rot. Bonds1

About 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine

1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine (PubChem CID 90727417) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine.

Molecular Properties

Compound Name1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine
PubChem CID90727417
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine
SMILESCC(C)C1(C)CC=CN(C)CC1
InChIInChI=1S/C11H21N/c1-10(2)11(3)6-5-8-12(4)9-7-11/h5,8,10H,6-7,9H2,1-4H3
InChIKeyXMYJXLMRRUIZEG-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine?
The IUPAC name of 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine (CID 90727417) is 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine.
What is the SMILES notation for 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine?
The canonical SMILES for 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine is CC(C)C1(C)CC=CN(C)CC1.
What is the InChIKey of 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine?
The InChIKey is XMYJXLMRRUIZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-10(2)11(3)6-5-8-12(4)9-7-11/h5,8,10H,6-7,9H2,1-4H3.
What are the key properties of 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine?
1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine has a molecular weight of 167.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-4-propan-2-yl-3,5-dihydro-2H-azepine is sourced from PubChem (CID 90727417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).