2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine

C20H28NO2P — CID 53406500

IUPAC2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine
SMILESCOc1c(C)cc(P(CCN)c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C20H28NO2P/c1-13-9-17(10-14(2)19(13)22-5)24(8-7-21)18-11-15(3)20(23-6)16(4)12-18/h9-12H,7-8,21H2,1-6H3
InChIKeyOTGGDTMEDPEVOC-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.33
Rot. Bonds6

About 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine

2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine (PubChem CID 53406500) has the molecular formula C20H28NO2P and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine.

Molecular Properties

Compound Name2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine
PubChem CID53406500
Molecular FormulaC20H28NO2P
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine
SMILESCOc1c(C)cc(P(CCN)c2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C20H28NO2P/c1-13-9-17(10-14(2)19(13)22-5)24(8-7-21)18-11-15(3)20(23-6)16(4)12-18/h9-12H,7-8,21H2,1-6H3
InChIKeyOTGGDTMEDPEVOC-UHFFFAOYSA-N
XLogP3.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine?
The IUPAC name of 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine (CID 53406500) is 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine.
What is the SMILES notation for 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine?
The canonical SMILES for 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine is COc1c(C)cc(P(CCN)c2cc(C)c(OC)c(C)c2)cc1C.
What is the InChIKey of 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine?
The InChIKey is OTGGDTMEDPEVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO2P/c1-13-9-17(10-14(2)19(13)22-5)24(8-7-21)18-11-15(3)20(23-6)16(4)12-18/h9-12H,7-8,21H2,1-6H3.
What are the key properties of 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine?
2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine has a molecular weight of 345.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylethanamine is sourced from PubChem (CID 53406500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).