3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

C14H24N2O3 — CID 155275453

IUPAC3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCN(CCN)CCCC(=O)C1C2CCC(O2)C1C=O
InChIInChI=1S/C14H24N2O3/c1-16(8-6-15)7-2-3-11(18)14-10(9-17)12-4-5-13(14)19-12/h9-10,12-14H,2-8,15H2,1H3
InChIKeyMSEIOLLWRDSVDB-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.22
Rot. Bonds8

About 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde

3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 155275453) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID155275453
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCN(CCN)CCCC(=O)C1C2CCC(O2)C1C=O
InChIInChI=1S/C14H24N2O3/c1-16(8-6-15)7-2-3-11(18)14-10(9-17)12-4-5-13(14)19-12/h9-10,12-14H,2-8,15H2,1H3
InChIKeyMSEIOLLWRDSVDB-UHFFFAOYSA-N
XLogP0.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde (CID 155275453) is 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is CN(CCN)CCCC(=O)C1C2CCC(O2)C1C=O.
What is the InChIKey of 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is MSEIOLLWRDSVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-16(8-6-15)7-2-3-11(18)14-10(9-17)12-4-5-13(14)19-12/h9-10,12-14H,2-8,15H2,1H3.
What are the key properties of 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde?
3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 268.36 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-aminoethyl(methyl)amino]butanoyl]-7-oxabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 155275453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).