2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine

C16H27N — CID 142268702

IUPAC2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine
SMILESCCC(C)(C)C1=C(C(C)C)C=CC(C)(C)N=C1
InChIInChI=1S/C16H27N/c1-8-15(4,5)14-11-17-16(6,7)10-9-13(14)12(2)3/h9-12H,8H2,1-7H3
InChIKeyMSZBQTGWTRKXAX-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.79
Rot. Bonds3

About 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine

2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine (PubChem CID 142268702) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine
PubChem CID142268702
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine
SMILESCCC(C)(C)C1=C(C(C)C)C=CC(C)(C)N=C1
InChIInChI=1S/C16H27N/c1-8-15(4,5)14-11-17-16(6,7)10-9-13(14)12(2)3/h9-12H,8H2,1-7H3
InChIKeyMSZBQTGWTRKXAX-UHFFFAOYSA-N
XLogP4.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 91334591
1-(5-ethyl-2,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine
CID 129033145
2,2-Dimethyl-5-(2,4,4-trimethylpentan-2-yl)azepine
CID 129067643
2,2-Dimethyl-5-(2,4,4,5-tetramethylhexan-2-yl)azepine
CID 129067726
(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine
CID 135294770
Ethane;4,4,10,10-tetramethyl-3-azabicyclo[6.5.0]trideca-1(13),2,5,6,8-pentaene
CID 142156500
8,8-dimethyl-4-propan-2-yl-1H-cyclohepta[c]pyrrole;ethane
CID 142420181
6-(2-methylbutan-2-yl)-2H-azepine
CID 143873827
6-(4,4-Dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine;ethane
CID 144703417
(2Z,4Z,6Z)-11-methyl-11-propan-2-yl-10-azabicyclo[6.5.0]trideca-1(8),2,4,6,9,12-hexaene
CID 145149108
Ethane;3-methyl-3-propan-2-yl-6,7,8,9-tetrahydro-2-benzazepine
CID 153340942

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine?
The IUPAC name of 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine (CID 142268702) is 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine?
The canonical SMILES for 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine is CCC(C)(C)C1=C(C(C)C)C=CC(C)(C)N=C1.
What is the InChIKey of 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine?
The InChIKey is MSZBQTGWTRKXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-8-15(4,5)14-11-17-16(6,7)10-9-13(14)12(2)3/h9-12H,8H2,1-7H3.
What are the key properties of 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine?
2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine has a molecular weight of 233.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylbutan-2-yl)-5-propan-2-ylazepine is sourced from PubChem (CID 142268702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).