4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine

C18H31N — CID 129067718

IUPAC4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine
SMILESCC(C)C(C)(C)CC(C)(C)C1=NC=CC(C)(C)C=C1
InChIInChI=1S/C18H31N/c1-14(2)17(5,6)13-18(7,8)15-9-10-16(3,4)11-12-19-15/h9-12,14H,13H2,1-8H3
InChIKeySMEPBDIDMWVCCW-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.64
Rot. Bonds4

About 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine

4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine (PubChem CID 129067718) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine.

Molecular Properties

Compound Name4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine
PubChem CID129067718
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine
SMILESCC(C)C(C)(C)CC(C)(C)C1=NC=CC(C)(C)C=C1
InChIInChI=1S/C18H31N/c1-14(2)17(5,6)13-18(7,8)15-9-10-16(3,4)11-12-19-15/h9-12,14H,13H2,1-8H3
InChIKeySMEPBDIDMWVCCW-UHFFFAOYSA-N
XLogP5.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The IUPAC name of 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine (CID 129067718) is 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine.
What is the SMILES notation for 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The canonical SMILES for 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine is CC(C)C(C)(C)CC(C)(C)C1=NC=CC(C)(C)C=C1.
What is the InChIKey of 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine?
The InChIKey is SMEPBDIDMWVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-14(2)17(5,6)13-18(7,8)15-9-10-16(3,4)11-12-19-15/h9-12,14H,13H2,1-8H3.
What are the key properties of 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine?
4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine has a molecular weight of 261.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-(2,4,4,5-tetramethylhexan-2-yl)azepine is sourced from PubChem (CID 129067718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).