1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine

C12H20NO3P — CID 168931516

IUPAC1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine
SMILESCOc1cc(CC(C)N)cc(OPC)c1OC
InChIInChI=1S/C12H20NO3P/c1-8(13)5-9-6-10(14-2)12(15-3)11(7-9)16-17-4/h6-8,17H,5,13H2,1-4H3
InChIKeyFQKLHZYXWRZWDQ-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.20
Rot. Bonds6

About 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine

1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine (PubChem CID 168931516) has the molecular formula C12H20NO3P and a molecular weight of 257.27 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine
PubChem CID168931516
Molecular FormulaC12H20NO3P
Molecular Weight257.27 g/mol
Exact Mass257.12
IUPAC Name1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine
SMILESCOc1cc(CC(C)N)cc(OPC)c1OC
InChIInChI=1S/C12H20NO3P/c1-8(13)5-9-6-10(14-2)12(15-3)11(7-9)16-17-4/h6-8,17H,5,13H2,1-4H3
InChIKeyFQKLHZYXWRZWDQ-UHFFFAOYSA-N
XLogP2.20
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine?
The IUPAC name of 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine (CID 168931516) is 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine is COc1cc(CC(C)N)cc(OPC)c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine?
The InChIKey is FQKLHZYXWRZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3P/c1-8(13)5-9-6-10(14-2)12(15-3)11(7-9)16-17-4/h6-8,17H,5,13H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine?
1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine has a molecular weight of 257.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-5-methylphosphanyloxyphenyl)propan-2-amine is sourced from PubChem (CID 168931516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).