(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine

C25H26NOP — CID 5461316

IUPAC(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine
SMILESC=C[C@]1(C)C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26NOP/c1-3-25(2)19-23(25)24(20-13-7-4-8-14-20)26-28(27,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h3-18,23-24H,1,19H2,2H3,(H,26,27)/t23-,24+,25+/m0/s1
InChIKeyFIXCMIBUYIDXKH-ISJGIBHGSA-N
MW387.46 g/mol
LogP5.46
Rot. Bonds7

About (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine

(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine (PubChem CID 5461316) has the molecular formula C25H26NOP and a molecular weight of 387.46 g/mol. Its IUPAC name is (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine
PubChem CID5461316
Molecular FormulaC25H26NOP
Molecular Weight387.46 g/mol
Exact Mass387.18
IUPAC Name(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine
SMILESC=C[C@]1(C)C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26NOP/c1-3-25(2)19-23(25)24(20-13-7-4-8-14-20)26-28(27,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h3-18,23-24H,1,19H2,2H3,(H,26,27)/t23-,24+,25+/m0/s1
InChIKeyFIXCMIBUYIDXKH-ISJGIBHGSA-N
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine?
The IUPAC name of (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine (CID 5461316) is (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine.
What is the SMILES notation for (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine?
The canonical SMILES for (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine is C=C[C@]1(C)C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine?
The InChIKey is FIXCMIBUYIDXKH-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H26NOP/c1-3-25(2)19-23(25)24(20-13-7-4-8-14-20)26-28(27,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h3-18,23-24H,1,19H2,2H3,(H,26,27)/t23-,24+,25+/m0/s1.
What are the key properties of (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine?
(1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine has a molecular weight of 387.46 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-diphenylphosphoryl-1-[(1R,2S)-2-ethenyl-2-methylcyclopropyl]-1-phenylmethanamine is sourced from PubChem (CID 5461316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).