oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate

C16H24N2O3 — CID 123348685

IUPACoxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate
SMILESCN(N)C(Cc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C16H24N2O3/c1-18(17)15(11-13-5-3-2-4-6-13)16(19)21-12-14-7-9-20-10-8-14/h2-6,14-15H,7-12,17H2,1H3
InChIKeyXEHKWGONSIHXHG-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.37
Rot. Bonds6

About oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate

oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate (PubChem CID 123348685) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate
PubChem CID123348685
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameoxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate
SMILESCN(N)C(Cc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C16H24N2O3/c1-18(17)15(11-13-5-3-2-4-6-13)16(19)21-12-14-7-9-20-10-8-14/h2-6,14-15H,7-12,17H2,1H3
InChIKeyXEHKWGONSIHXHG-UHFFFAOYSA-N
XLogP1.37
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate?
The IUPAC name of oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate (CID 123348685) is oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate.
What is the SMILES notation for oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate?
The canonical SMILES for oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate is CN(N)C(Cc1ccccc1)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate?
The InChIKey is XEHKWGONSIHXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-18(17)15(11-13-5-3-2-4-6-13)16(19)21-12-14-7-9-20-10-8-14/h2-6,14-15H,7-12,17H2,1H3.
What are the key properties of oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate?
oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate has a molecular weight of 292.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 2-[amino(methyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 123348685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).