3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane

C13H28N2O — CID 64870697

IUPAC3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane
SMILESCOCCCN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C13H28N2O/c1-13(2,3)12-11-15(8-5-7-14-12)9-6-10-16-4/h12,14H,5-11H2,1-4H3
InChIKeyIYMOCBGWXMXPFS-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds4

About 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane

3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane (PubChem CID 64870697) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane
PubChem CID64870697
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane
SMILESCOCCCN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C13H28N2O/c1-13(2,3)12-11-15(8-5-7-14-12)9-6-10-16-4/h12,14H,5-11H2,1-4H3
InChIKeyIYMOCBGWXMXPFS-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
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 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane (CID 64870697) is 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane is COCCCN1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane?
The InChIKey is IYMOCBGWXMXPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(2,3)12-11-15(8-5-7-14-12)9-6-10-16-4/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane?
3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane has a molecular weight of 228.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-methoxypropyl)-1,4-diazepane is sourced from PubChem (CID 64870697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).