3-methyl-3-propan-2-yl-4-propylazepine

C13H21N — CID 91291807

IUPAC3-methyl-3-propan-2-yl-4-propylazepine
SMILESCCCC1=CC=CN=CC1(C)C(C)C
InChIInChI=1S/C13H21N/c1-5-7-12-8-6-9-14-10-13(12,4)11(2)3/h6,8-11H,5,7H2,1-4H3
InChIKeyFHJNTVDFPQSSRA-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.97
Rot. Bonds3

About 3-methyl-3-propan-2-yl-4-propylazepine

3-methyl-3-propan-2-yl-4-propylazepine (PubChem CID 91291807) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-methyl-3-propan-2-yl-4-propylazepine.

Molecular Properties

Compound Name3-methyl-3-propan-2-yl-4-propylazepine
PubChem CID91291807
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-methyl-3-propan-2-yl-4-propylazepine
SMILESCCCC1=CC=CN=CC1(C)C(C)C
InChIInChI=1S/C13H21N/c1-5-7-12-8-6-9-14-10-13(12,4)11(2)3/h6,8-11H,5,7H2,1-4H3
InChIKeyFHJNTVDFPQSSRA-UHFFFAOYSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,6-ditert-butyl-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
7-Methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),8,10,12-tetraene
CID 70374207
9,9-dipropyl-5,8-dihydro-4H-azecine
CID 70546472
(8E,10E)-4-methyl-1-azacycloundeca-1,8,10-triene
CID 70658421
2,5-dimethyl-5-[(Z)-prop-1-enyl]-9-azatricyclo[5.4.0.01,4]undeca-6,8,10-triene
CID 71053972
1-(4-cyclohexa-1,3-dien-1-yl-2,6-dimethyl-2-bicyclo[3.2.0]hept-3-enyl)-N-methylmethanimine
CID 71054026
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
2-tert-butyl-4-ethyl-3H-azepine
CID 90743305
3-Heptan-4-yl-3-methylazepine
CID 91391155
N-[2-(2,6-dimethylcyclohepta-1,3-dien-1-yl)ethenyl]methanimine
CID 91443092
2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine
CID 123157322

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propan-2-yl-4-propylazepine?
The IUPAC name of 3-methyl-3-propan-2-yl-4-propylazepine (CID 91291807) is 3-methyl-3-propan-2-yl-4-propylazepine.
What is the SMILES notation for 3-methyl-3-propan-2-yl-4-propylazepine?
The canonical SMILES for 3-methyl-3-propan-2-yl-4-propylazepine is CCCC1=CC=CN=CC1(C)C(C)C.
What is the InChIKey of 3-methyl-3-propan-2-yl-4-propylazepine?
The InChIKey is FHJNTVDFPQSSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-5-7-12-8-6-9-14-10-13(12,4)11(2)3/h6,8-11H,5,7H2,1-4H3.
What are the key properties of 3-methyl-3-propan-2-yl-4-propylazepine?
3-methyl-3-propan-2-yl-4-propylazepine has a molecular weight of 191.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-yl-4-propylazepine is sourced from PubChem (CID 91291807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).