1-(3-propan-2-yloxypropyl)-1,4-diazepane

C11H24N2O — CID 95438255

IUPAC1-(3-propan-2-yloxypropyl)-1,4-diazepane
SMILESCC(C)OCCCN1CCCNCC1
InChIInChI=1S/C11H24N2O/c1-11(2)14-10-4-8-13-7-3-5-12-6-9-13/h11-12H,3-10H2,1-2H3
InChIKeySKPQHXSDIMWZJN-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.10
Rot. Bonds5

About 1-(3-propan-2-yloxypropyl)-1,4-diazepane

1-(3-propan-2-yloxypropyl)-1,4-diazepane (PubChem CID 95438255) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-1,4-diazepane
PubChem CID95438255
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-(3-propan-2-yloxypropyl)-1,4-diazepane
SMILESCC(C)OCCCN1CCCNCC1
InChIInChI=1S/C11H24N2O/c1-11(2)14-10-4-8-13-7-3-5-12-6-9-13/h11-12H,3-10H2,1-2H3
InChIKeySKPQHXSDIMWZJN-UHFFFAOYSA-N
XLogP1.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)-1,4-diazepane?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-1,4-diazepane (CID 95438255) is 1-(3-propan-2-yloxypropyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-1,4-diazepane?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-1,4-diazepane is CC(C)OCCCN1CCCNCC1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-1,4-diazepane?
The InChIKey is SKPQHXSDIMWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O/c1-11(2)14-10-4-8-13-7-3-5-12-6-9-13/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(3-propan-2-yloxypropyl)-1,4-diazepane?
1-(3-propan-2-yloxypropyl)-1,4-diazepane has a molecular weight of 200.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-1,4-diazepane is sourced from PubChem (CID 95438255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).