3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine

C16H26N2O3 — CID 139953620

IUPAC3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine
SMILESCCN(C)C1COCC(N(C)CC)Oc2cccc(c2)O1
InChIInChI=1S/C16H26N2O3/c1-5-17(3)15-11-19-12-16(18(4)6-2)21-14-9-7-8-13(10-14)20-15/h7-10,15-16H,5-6,11-12H2,1-4H3
InChIKeyZHQMQIKZMKGVCH-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.03
Rot. Bonds4

About 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine

3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine (PubChem CID 139953620) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine.

Molecular Properties

Compound Name3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine
PubChem CID139953620
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine
SMILESCCN(C)C1COCC(N(C)CC)Oc2cccc(c2)O1
InChIInChI=1S/C16H26N2O3/c1-5-17(3)15-11-19-12-16(18(4)6-2)21-14-9-7-8-13(10-14)20-15/h7-10,15-16H,5-6,11-12H2,1-4H3
InChIKeyZHQMQIKZMKGVCH-UHFFFAOYSA-N
XLogP2.03
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine?
The IUPAC name of 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine (CID 139953620) is 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine.
What is the SMILES notation for 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine?
The canonical SMILES for 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine is CCN(C)C1COCC(N(C)CC)Oc2cccc(c2)O1.
What is the InChIKey of 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine?
The InChIKey is ZHQMQIKZMKGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-17(3)15-11-19-12-16(18(4)6-2)21-14-9-7-8-13(10-14)20-15/h7-10,15-16H,5-6,11-12H2,1-4H3.
What are the key properties of 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine?
3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine has a molecular weight of 294.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,7-N-diethyl-3-N,7-N-dimethyl-2,5,8-trioxabicyclo[7.3.1]trideca-1(13),9,11-triene-3,7-diamine is sourced from PubChem (CID 139953620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).