3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane

C19H35N — CID 145300757

IUPAC3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane
SMILESCC.CC(C)C(C)(C)C(C)(C)C1=CN=CC(C)(C)C=C1
InChIInChI=1S/C17H29N.C2H6/c1-13(2)16(5,6)17(7,8)14-9-10-15(3,4)12-18-11-14;1-2/h9-13H,1-8H3;1-2H3
InChIKeyTZPZSNRKXGZACD-UHFFFAOYSA-N
MW277.50 g/mol
LogP6.27
Rot. Bonds3

About 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane

3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane (PubChem CID 145300757) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane.

Molecular Properties

Compound Name3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane
PubChem CID145300757
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane
SMILESCC.CC(C)C(C)(C)C(C)(C)C1=CN=CC(C)(C)C=C1
InChIInChI=1S/C17H29N.C2H6/c1-13(2)16(5,6)17(7,8)14-9-10-15(3,4)12-18-11-14;1-2/h9-13H,1-8H3;1-2H3
InChIKeyTZPZSNRKXGZACD-UHFFFAOYSA-N
XLogP6.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 56.27
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-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
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
4-Ethyl-4-methyl-6-(2-methylpentan-2-yl)azepine
CID 123208721
3,6-Dimethyl-3-propan-2-ylazepine
CID 123261193
4,4-Dimethyl-6-(2-methylpentan-2-yl)azepine
CID 123277906
3-Hexan-3-yl-3-methylazepine
CID 123398492
6-butyl-3-ethyl-3H-azepine
CID 123595956

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane?
The IUPAC name of 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane (CID 145300757) is 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane.
What is the SMILES notation for 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane?
The canonical SMILES for 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane is CC.CC(C)C(C)(C)C(C)(C)C1=CN=CC(C)(C)C=C1.
What is the InChIKey of 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane?
The InChIKey is TZPZSNRKXGZACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N.C2H6/c1-13(2)16(5,6)17(7,8)14-9-10-15(3,4)12-18-11-14;1-2/h9-13H,1-8H3;1-2H3.
What are the key properties of 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane?
3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane has a molecular weight of 277.50 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2,3,3,4-tetramethylpentan-2-yl)azepine;ethane is sourced from PubChem (CID 145300757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).