1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol

C25H28NO2P — CID 12595862

IUPAC1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol
SMILESCN(c1ccccc1)C(C1(O)CCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28NO2P/c1-26(21-13-5-2-6-14-21)24(25(27)19-11-12-20-25)29(28,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18,24,27H,11-12,19-20H2,1H3
InChIKeyZZHXIRKFPQAUDP-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.77
Rot. Bonds6

About 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol

1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol (PubChem CID 12595862) has the molecular formula C25H28NO2P and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol
PubChem CID12595862
Molecular FormulaC25H28NO2P
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol
SMILESCN(c1ccccc1)C(C1(O)CCCC1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28NO2P/c1-26(21-13-5-2-6-14-21)24(25(27)19-11-12-20-25)29(28,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18,24,27H,11-12,19-20H2,1H3
InChIKeyZZHXIRKFPQAUDP-UHFFFAOYSA-N
XLogP4.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.77
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 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol (CID 12595862) is 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol is CN(c1ccccc1)C(C1(O)CCCC1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol?
The InChIKey is ZZHXIRKFPQAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO2P/c1-26(21-13-5-2-6-14-21)24(25(27)19-11-12-20-25)29(28,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18,24,27H,11-12,19-20H2,1H3.
What are the key properties of 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol?
1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol has a molecular weight of 405.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diphenylphosphoryl-(N-methylanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 12595862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).