1-(3-pentan-2-yloxyphenyl)-1,4-diazepane

C16H26N2O — CID 107885904

IUPAC1-(3-pentan-2-yloxyphenyl)-1,4-diazepane
SMILESCCCC(C)Oc1cccc(N2CCCNCC2)c1
InChIInChI=1S/C16H26N2O/c1-3-6-14(2)19-16-8-4-7-15(13-16)18-11-5-9-17-10-12-18/h4,7-8,13-14,17H,3,5-6,9-12H2,1-2H3
InChIKeyHWSQJRXDTQPBQH-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane

1-(3-pentan-2-yloxyphenyl)-1,4-diazepane (PubChem CID 107885904) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-pentan-2-yloxyphenyl)-1,4-diazepane
PubChem CID107885904
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(3-pentan-2-yloxyphenyl)-1,4-diazepane
SMILESCCCC(C)Oc1cccc(N2CCCNCC2)c1
InChIInChI=1S/C16H26N2O/c1-3-6-14(2)19-16-8-4-7-15(13-16)18-11-5-9-17-10-12-18/h4,7-8,13-14,17H,3,5-6,9-12H2,1-2H3
InChIKeyHWSQJRXDTQPBQH-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane?
The IUPAC name of 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane (CID 107885904) is 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane?
The canonical SMILES for 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane is CCCC(C)Oc1cccc(N2CCCNCC2)c1.
What is the InChIKey of 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane?
The InChIKey is HWSQJRXDTQPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-6-14(2)19-16-8-4-7-15(13-16)18-11-5-9-17-10-12-18/h4,7-8,13-14,17H,3,5-6,9-12H2,1-2H3.
What are the key properties of 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane?
1-(3-pentan-2-yloxyphenyl)-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentan-2-yloxyphenyl)-1,4-diazepane is sourced from PubChem (CID 107885904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).