2-(2,3-dimethylphenyl)-2-propylazepane

C17H27N — CID 79117434

IUPAC2-(2,3-dimethylphenyl)-2-propylazepane
SMILESCCCC1(c2cccc(C)c2C)CCCCCN1
InChIInChI=1S/C17H27N/c1-4-11-17(12-6-5-7-13-18-17)16-10-8-9-14(2)15(16)3/h8-10,18H,4-7,11-13H2,1-3H3
InChIKeyYUMVFNGYXNYUDO-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.46
Rot. Bonds3

About 2-(2,3-dimethylphenyl)-2-propylazepane

2-(2,3-dimethylphenyl)-2-propylazepane (PubChem CID 79117434) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-2-propylazepane.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-2-propylazepane
PubChem CID79117434
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name2-(2,3-dimethylphenyl)-2-propylazepane
SMILESCCCC1(c2cccc(C)c2C)CCCCCN1
InChIInChI=1S/C17H27N/c1-4-11-17(12-6-5-7-13-18-17)16-10-8-9-14(2)15(16)3/h8-10,18H,4-7,11-13H2,1-3H3
InChIKeyYUMVFNGYXNYUDO-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-2-propylazepane?
The IUPAC name of 2-(2,3-dimethylphenyl)-2-propylazepane (CID 79117434) is 2-(2,3-dimethylphenyl)-2-propylazepane.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-2-propylazepane?
The canonical SMILES for 2-(2,3-dimethylphenyl)-2-propylazepane is CCCC1(c2cccc(C)c2C)CCCCCN1.
What is the InChIKey of 2-(2,3-dimethylphenyl)-2-propylazepane?
The InChIKey is YUMVFNGYXNYUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-4-11-17(12-6-5-7-13-18-17)16-10-8-9-14(2)15(16)3/h8-10,18H,4-7,11-13H2,1-3H3.
What are the key properties of 2-(2,3-dimethylphenyl)-2-propylazepane?
2-(2,3-dimethylphenyl)-2-propylazepane has a molecular weight of 245.41 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-2-propylazepane is sourced from PubChem (CID 79117434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).