4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline

C28H31N4O2P — CID 142297048

IUPAC4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline
SMILESC#CP(OCc1ccc(N)cc1)OCc1ccc(N)cc1.Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C16H17N2O2P.2C6H7N/c1-2-21(19-11-13-3-7-15(17)8-4-13)20-12-14-5-9-16(18)10-6-14;2*7-6-4-2-1-3-5-6/h1,3-10H,11-12,17-18H2;2*1-5H,7H2
InChIKeyPUTOWNQWEWHOFO-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.02
Rot. Bonds6

About 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline

4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline (PubChem CID 142297048) has the molecular formula C28H31N4O2P and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline.

Molecular Properties

Compound Name4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline
PubChem CID142297048
Molecular FormulaC28H31N4O2P
Molecular Weight486.56 g/mol
Exact Mass486.22
IUPAC Name4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline
SMILESC#CP(OCc1ccc(N)cc1)OCc1ccc(N)cc1.Nc1ccccc1.Nc1ccccc1
InChIInChI=1S/C16H17N2O2P.2C6H7N/c1-2-21(19-11-13-3-7-15(17)8-4-13)20-12-14-5-9-16(18)10-6-14;2*7-6-4-2-1-3-5-6/h1,3-10H,11-12,17-18H2;2*1-5H,7H2
InChIKeyPUTOWNQWEWHOFO-UHFFFAOYSA-N
XLogP6.02
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline?
The IUPAC name of 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline (CID 142297048) is 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline.
What is the SMILES notation for 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline?
The canonical SMILES for 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline is C#CP(OCc1ccc(N)cc1)OCc1ccc(N)cc1.Nc1ccccc1.Nc1ccccc1.
What is the InChIKey of 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline?
The InChIKey is PUTOWNQWEWHOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O2P.2C6H7N/c1-2-21(19-11-13-3-7-15(17)8-4-13)20-12-14-5-9-16(18)10-6-14;2*7-6-4-2-1-3-5-6/h1,3-10H,11-12,17-18H2;2*1-5H,7H2.
What are the key properties of 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline?
4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline has a molecular weight of 486.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminophenyl)methoxy-ethynylphosphanyl]oxymethyl]aniline;aniline is sourced from PubChem (CID 142297048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).