3-tert-butyl-3H-azepine

C10H15N — CID 101271169

IUPAC3-tert-butyl-3H-azepine
SMILESCC(C)(C)C1C=CC=CN=C1
InChIInChI=1S/C10H15N/c1-10(2,3)9-6-4-5-7-11-8-9/h4-9H,1-3H3
InChIKeyHSRAYUMEQZDMFG-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.80
Rot. Bonds

About 3-tert-butyl-3H-azepine

3-tert-butyl-3H-azepine (PubChem CID 101271169) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-tert-butyl-3H-azepine.

Molecular Properties

Compound Name3-tert-butyl-3H-azepine
PubChem CID101271169
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3-tert-butyl-3H-azepine
SMILESCC(C)(C)C1C=CC=CN=C1
InChIInChI=1S/C10H15N/c1-10(2,3)9-6-4-5-7-11-8-9/h4-9H,1-3H3
InChIKeyHSRAYUMEQZDMFG-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-Fluoropropan-2-yl)-3-methylazepine
CID 138721121
N-[(1Z,4Z)-6-fluoro-3-methyl-3-propan-2-ylhexa-1,4-dienyl]propan-1-imine
CID 178088574
3,6-ditert-butyl-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
3,6-dimethyl-3H-azepine
CID 10103165
3-tert-butyl-3H-pyrrole
CID 58615284
N-methyl-1-(6-methylcyclohexa-2,4-dien-1-yl)methanimine
CID 67966293
3,3,5-Trimethylazepine
CID 68264481
3,3-Dimethylazepine
CID 69925035
4a,8a-Dihydroisoquinoline
CID 89003711
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
(4aR)-4a,8a-dihydroisoquinoline
CID 89192248

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3H-azepine?
The IUPAC name of 3-tert-butyl-3H-azepine (CID 101271169) is 3-tert-butyl-3H-azepine.
What is the SMILES notation for 3-tert-butyl-3H-azepine?
The canonical SMILES for 3-tert-butyl-3H-azepine is CC(C)(C)C1C=CC=CN=C1.
What is the InChIKey of 3-tert-butyl-3H-azepine?
The InChIKey is HSRAYUMEQZDMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-10(2,3)9-6-4-5-7-11-8-9/h4-9H,1-3H3.
What are the key properties of 3-tert-butyl-3H-azepine?
3-tert-butyl-3H-azepine has a molecular weight of 149.24 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3H-azepine is sourced from PubChem (CID 101271169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).