4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane

C13H22NO3P — CID 90863151

IUPAC4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane
SMILESCC.COc1cc(C(C)(CN)OP)ccc1C=O
InChIInChI=1S/C11H16NO3P.C2H6/c1-11(7-12,15-16)9-4-3-8(6-13)10(5-9)14-2;1-2/h3-6H,7,12,16H2,1-2H3;1-2H3
InChIKeyLQHZVAJFXWWICP-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.51
Rot. Bonds5

About 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane

4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane (PubChem CID 90863151) has the molecular formula C13H22NO3P and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane.

Molecular Properties

Compound Name4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane
PubChem CID90863151
Molecular FormulaC13H22NO3P
Molecular Weight271.30 g/mol
Exact Mass271.13
IUPAC Name4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane
SMILESCC.COc1cc(C(C)(CN)OP)ccc1C=O
InChIInChI=1S/C11H16NO3P.C2H6/c1-11(7-12,15-16)9-4-3-8(6-13)10(5-9)14-2;1-2/h3-6H,7,12,16H2,1-2H3;1-2H3
InChIKeyLQHZVAJFXWWICP-UHFFFAOYSA-N
XLogP2.51
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane?
The IUPAC name of 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane (CID 90863151) is 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane.
What is the SMILES notation for 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane?
The canonical SMILES for 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane is CC.COc1cc(C(C)(CN)OP)ccc1C=O.
What is the InChIKey of 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane?
The InChIKey is LQHZVAJFXWWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO3P.C2H6/c1-11(7-12,15-16)9-4-3-8(6-13)10(5-9)14-2;1-2/h3-6H,7,12,16H2,1-2H3;1-2H3.
What are the key properties of 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane?
4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane has a molecular weight of 271.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-phosphanyloxypropan-2-yl)-2-methoxybenzaldehyde;ethane is sourced from PubChem (CID 90863151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).