3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine

C16H27N — CID 145300701

IUPAC3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine
SMILESCC1(C)C=CC(C(C)(C)CC(C)(C)C)=CN=C1
InChIInChI=1S/C16H27N/c1-14(2,3)11-16(6,7)13-8-9-15(4,5)12-17-10-13/h8-10,12H,11H2,1-7H3
InChIKeyQRZIUBJTYOLWNL-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.00
Rot. Bonds2

About 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine

3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine (PubChem CID 145300701) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine.

Molecular Properties

Compound Name3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine
PubChem CID145300701
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine
SMILESCC1(C)C=CC(C(C)(C)CC(C)(C)C)=CN=C1
InChIInChI=1S/C16H27N/c1-14(2,3)11-16(6,7)13-8-9-15(4,5)12-17-10-13/h8-10,12H,11H2,1-7H3
InChIKeyQRZIUBJTYOLWNL-UHFFFAOYSA-N
XLogP5.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1E,4E,6Z,9E)-4-ethenyl-2-ethyl-9-fluoro-3,7,12-trimethyl-10-prop-1-en-2-yl-3-[(3E,5E)-6,7,7-trimethylocta-1,3,5-trien-3-yl]trideca-1,4,6,9-tetraenyl]ethanimine
CID 138637184
3,6-ditert-butyl-4H-azepine
CID 14927387
(3E,5E,7E,9E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
CID 59859287
1,8,8-Trimethyl-4,9-dihydro-2-benzazepine
CID 67715130
3,3-Dipropyl-1-azacyclododeca-1,5,9-triene
CID 70540920
N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
CID 72580176
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
3,5-Dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
CID 91138427
3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
3-Heptan-4-yl-3-methylazepine
CID 91391155
N-[3-(2-ethylcyclopropylidene)-2-methylprop-1-enyl]-2,3,3,5,5-pentamethylhexan-1-imine
CID 91579874
4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine
CID 123200197

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine?
The IUPAC name of 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine (CID 145300701) is 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine.
What is the SMILES notation for 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine?
The canonical SMILES for 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine is CC1(C)C=CC(C(C)(C)CC(C)(C)C)=CN=C1.
What is the InChIKey of 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine?
The InChIKey is QRZIUBJTYOLWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-14(2,3)11-16(6,7)13-8-9-15(4,5)12-17-10-13/h8-10,12H,11H2,1-7H3.
What are the key properties of 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine?
3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine has a molecular weight of 233.40 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2,4,4-trimethylpentan-2-yl)azepine is sourced from PubChem (CID 145300701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).