1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane

C16H23N — CID 66742003

IUPAC1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane
SMILESC=C(C)c1ccc(C2CCCCN(C)C2)cc1
InChIInChI=1S/C16H23N/c1-13(2)14-7-9-15(10-8-14)16-6-4-5-11-17(3)12-16/h7-10,16H,1,4-6,11-12H2,2-3H3
InChIKeyLRLJXPCDMMDSKE-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.92
Rot. Bonds2

About 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane

1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane (PubChem CID 66742003) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane.

Molecular Properties

Compound Name1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane
PubChem CID66742003
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane
SMILESC=C(C)c1ccc(C2CCCCN(C)C2)cc1
InChIInChI=1S/C16H23N/c1-13(2)14-7-9-15(10-8-14)16-6-4-5-11-17(3)12-16/h7-10,16H,1,4-6,11-12H2,2-3H3
InChIKeyLRLJXPCDMMDSKE-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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[3-(4-fluorophenyl)azepan-1-yl]-(1-methylpiperidin-3-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane?
The IUPAC name of 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane (CID 66742003) is 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane.
What is the SMILES notation for 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane?
The canonical SMILES for 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane is C=C(C)c1ccc(C2CCCCN(C)C2)cc1.
What is the InChIKey of 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane?
The InChIKey is LRLJXPCDMMDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-13(2)14-7-9-15(10-8-14)16-6-4-5-11-17(3)12-16/h7-10,16H,1,4-6,11-12H2,2-3H3.
What are the key properties of 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane?
1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane has a molecular weight of 229.37 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane is sourced from PubChem (CID 66742003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).