2,4,6-trimethyl-4-(3-methylbutyl)azepine

C14H23N — CID 91154019

IUPAC2,4,6-trimethyl-4-(3-methylbutyl)azepine
SMILESCC1=CC(C)(CCC(C)C)C=C(C)N=C1
InChIInChI=1S/C14H23N/c1-11(2)6-7-14(5)8-12(3)10-15-13(4)9-14/h8-11H,6-7H2,1-5H3
InChIKeyYHIMJPRXFIDWIU-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.36
Rot. Bonds3

About 2,4,6-trimethyl-4-(3-methylbutyl)azepine

2,4,6-trimethyl-4-(3-methylbutyl)azepine (PubChem CID 91154019) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 2,4,6-trimethyl-4-(3-methylbutyl)azepine.

Molecular Properties

Compound Name2,4,6-trimethyl-4-(3-methylbutyl)azepine
PubChem CID91154019
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name2,4,6-trimethyl-4-(3-methylbutyl)azepine
SMILESCC1=CC(C)(CCC(C)C)C=C(C)N=C1
InChIInChI=1S/C14H23N/c1-11(2)6-7-14(5)8-12(3)10-15-13(4)9-14/h8-11H,6-7H2,1-5H3
InChIKeyYHIMJPRXFIDWIU-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-4H-azepine
CID 14927387
1,8,8-Trimethyl-4,9-dihydro-2-benzazepine
CID 67715130
3-Ethyl-3,5-dimethyl-7-pentan-3-ylazepine
CID 90861129
3,5-Dimethyl-7-(2-methylbutyl)-3-(3-methylbutyl)azepine
CID 91138427
(2Z)-N-(4,4-dimethylpent-2-en-3-yl)-2-ethylidene-3-methylheptan-1-imine
CID 91147991
2-ethyl-4-methyl-6-propan-2-yl-4H-azepine
CID 91195941
5-tert-butyl-4-methyl-7-propan-2-yl-3H-azepine
CID 91247471
3-methyl-2-methylidene-N-(4-methylpent-2-en-3-yl)butan-1-imine
CID 91454120
5-tert-butyl-3-ethyl-2-methyl-4H-azepine
CID 91471392
4-Ethyl-4-methyl-6-(2-methylpentan-2-yl)azepine
CID 123208721
4,4-Dimethyl-6-(2-methylpentan-2-yl)azepine
CID 123277906

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-4-(3-methylbutyl)azepine?
The IUPAC name of 2,4,6-trimethyl-4-(3-methylbutyl)azepine (CID 91154019) is 2,4,6-trimethyl-4-(3-methylbutyl)azepine.
What is the SMILES notation for 2,4,6-trimethyl-4-(3-methylbutyl)azepine?
The canonical SMILES for 2,4,6-trimethyl-4-(3-methylbutyl)azepine is CC1=CC(C)(CCC(C)C)C=C(C)N=C1.
What is the InChIKey of 2,4,6-trimethyl-4-(3-methylbutyl)azepine?
The InChIKey is YHIMJPRXFIDWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-11(2)6-7-14(5)8-12(3)10-15-13(4)9-14/h8-11H,6-7H2,1-5H3.
What are the key properties of 2,4,6-trimethyl-4-(3-methylbutyl)azepine?
2,4,6-trimethyl-4-(3-methylbutyl)azepine has a molecular weight of 205.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-4-(3-methylbutyl)azepine is sourced from PubChem (CID 91154019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).