5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine

C14H23N — CID 91247471

IUPAC5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
SMILESCC1=C(C(C)(C)C)C=C(C(C)C)N=CC1
InChIInChI=1S/C14H23N/c1-10(2)13-9-12(14(4,5)6)11(3)7-8-15-13/h8-10H,7H2,1-6H3
InChIKeyIFYVNCJZBKHNJQ-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.36
Rot. Bonds1

About 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine

5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine (PubChem CID 91247471) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
PubChem CID91247471
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
SMILESCC1=C(C(C)(C)C)C=C(C(C)C)N=CC1
InChIInChI=1S/C14H23N/c1-10(2)13-9-12(14(4,5)6)11(3)7-8-15-13/h8-10H,7H2,1-6H3
InChIKeyIFYVNCJZBKHNJQ-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-ditert-butyl-3H-azepine
CID 14927385
3,6-ditert-butyl-3H-azepine
CID 10987408
4,7-di(propan-2-yl)-3H-azepine
CID 11819584
3,5-ditert-butyl-3H-azepine
CID 134891208
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
4,4,6-trimethyl-3H-pyridine
CID 57056845
5-(3-methylbut-1-en-2-yl)-3H-pyrrole
CID 59657423
5-tert-butyl-3-ethyl-3H-pyrrole
CID 59669491
1,8,8-Trimethyl-4,9-dihydro-2-benzazepine
CID 67715130
1-[(2S)-2,3-dimethyl-3,6-dihydro-2H-azepin-5-yl]ethenamine
CID 69915408
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
(Z)-2-tert-butyl-N,5-dimethyl-4-methylidenehex-2-en-1-imine
CID 89088982

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine?
The IUPAC name of 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine (CID 91247471) is 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine.
What is the SMILES notation for 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine?
The canonical SMILES for 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine is CC1=C(C(C)(C)C)C=C(C(C)C)N=CC1.
What is the InChIKey of 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine?
The InChIKey is IFYVNCJZBKHNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-10(2)13-9-12(14(4,5)6)11(3)7-8-15-13/h8-10H,7H2,1-6H3.
What are the key properties of 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine?
5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine has a molecular weight of 205.34 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine is sourced from PubChem (CID 91247471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).