4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine

C17H29N — CID 143400948

IUPAC4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine
SMILESCC1C=CN=CC(C(C)(C)C(C)CC(C)(C)C)=C1
InChIInChI=1S/C17H29N/c1-13-8-9-18-12-15(10-13)17(6,7)14(2)11-16(3,4)5/h8-10,12-14H,11H2,1-7H3
InChIKeyWMQVVPKPKSPDEU-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.25
Rot. Bonds3

About 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine

4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine (PubChem CID 143400948) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine.

Molecular Properties

Compound Name4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine
PubChem CID143400948
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine
SMILESCC1C=CN=CC(C(C)(C)C(C)CC(C)(C)C)=C1
InChIInChI=1S/C17H29N/c1-13-8-9-18-12-15(10-13)17(6,7)14(2)11-16(3,4)5/h8-10,12-14H,11H2,1-7H3
InChIKeyWMQVVPKPKSPDEU-UHFFFAOYSA-N
XLogP5.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9,9-dipropyl-5,8-dihydro-4H-azecine
CID 70546472
2,5-dimethyl-5-[(Z)-prop-1-enyl]-9-azatricyclo[5.4.0.01,4]undeca-6,8,10-triene
CID 71053972
(2Z)-N-(4,4-dimethylpent-2-en-3-yl)-2-ethylidene-3-methylheptan-1-imine
CID 91147991
N-[(E)-2-(7-ethylcyclohept-2-en-1-yl)pent-1-enyl]ethanimine
CID 91210811
3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
3-Heptan-4-yl-3-methylazepine
CID 91391155
(3-Ethyl-6,7-dimethyl-4,5-dimethylidene-3-propyldodeca-1,9-dienyl)-ethylidene-methylazanium
CID 123166358
4-Ethyl-4-methyl-6-(2-methylpentan-2-yl)azepine
CID 123208721
4,4-Dimethyl-6-(2-methylpentan-2-yl)azepine
CID 123277906
3-Hexan-3-yl-3-methylazepine
CID 123398492
4,6-Dimethyl-4-propan-2-ylazepine
CID 123479535
2-[4-(4,4-Dimethylhexan-3-yl)azepin-3-ylidene]ethanimine
CID 123661040

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine?
The IUPAC name of 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine (CID 143400948) is 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine.
What is the SMILES notation for 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine?
The canonical SMILES for 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine is CC1C=CN=CC(C(C)(C)C(C)CC(C)(C)C)=C1.
What is the InChIKey of 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine?
The InChIKey is WMQVVPKPKSPDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-13-8-9-18-12-15(10-13)17(6,7)14(2)11-16(3,4)5/h8-10,12-14H,11H2,1-7H3.
What are the key properties of 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine?
4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine has a molecular weight of 247.43 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine is sourced from PubChem (CID 143400948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).