N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine

C13H18N3OP — CID 20836059

IUPACN-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine
SMILESCCN(CC)P(=O)(c1ccccc1)n1ccnc1
InChIInChI=1S/C13H18N3OP/c1-3-15(4-2)18(17,16-11-10-14-12-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
InChIKeyCDLPAPNLFRHDNM-UHFFFAOYSA-N
MW263.28 g/mol
LogP2.59
Rot. Bonds5

About N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine

N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine (PubChem CID 20836059) has the molecular formula C13H18N3OP and a molecular weight of 263.28 g/mol. Its IUPAC name is N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine
PubChem CID20836059
Molecular FormulaC13H18N3OP
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC NameN-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine
SMILESCCN(CC)P(=O)(c1ccccc1)n1ccnc1
InChIInChI=1S/C13H18N3OP/c1-3-15(4-2)18(17,16-11-10-14-12-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
InChIKeyCDLPAPNLFRHDNM-UHFFFAOYSA-N
XLogP2.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
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 N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine?
The IUPAC name of N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine (CID 20836059) is N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine.
What is the SMILES notation for N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine?
The canonical SMILES for N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine is CCN(CC)P(=O)(c1ccccc1)n1ccnc1.
What is the InChIKey of N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine?
The InChIKey is CDLPAPNLFRHDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3OP/c1-3-15(4-2)18(17,16-11-10-14-12-16)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3.
What are the key properties of N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine?
N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine has a molecular weight of 263.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[imidazol-1-yl(phenyl)phosphoryl]ethanamine is sourced from PubChem (CID 20836059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).