N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline

C18H25N2O3P — CID 2770174

IUPACN-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C18H25N2O3P/c1-14(2)22-24(21,23-15(3)4)18(16-9-8-12-19-13-16)20-17-10-6-5-7-11-17/h5-15,18,20H,1-4H3
InChIKeyLTYFHISWXIVMKT-UHFFFAOYSA-N
MW348.38 g/mol
LogP5.24
Rot. Bonds8

About N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline

N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline (PubChem CID 2770174) has the molecular formula C18H25N2O3P and a molecular weight of 348.38 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline
PubChem CID2770174
Molecular FormulaC18H25N2O3P
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C18H25N2O3P/c1-14(2)22-24(21,23-15(3)4)18(16-9-8-12-19-13-16)20-17-10-6-5-7-11-17/h5-15,18,20H,1-4H3
InChIKeyLTYFHISWXIVMKT-UHFFFAOYSA-N
XLogP5.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline (CID 2770174) is N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline is CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline?
The InChIKey is LTYFHISWXIVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O3P/c1-14(2)22-24(21,23-15(3)4)18(16-9-8-12-19-13-16)20-17-10-6-5-7-11-17/h5-15,18,20H,1-4H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline?
N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline has a molecular weight of 348.38 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-pyridin-3-ylmethyl]aniline is sourced from PubChem (CID 2770174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).