N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine

C16H21N2O2P — CID 20620892

IUPACN-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine
SMILESCc1ccc(OCCNCC(OP)c2cccnc2)cc1
InChIInChI=1S/C16H21N2O2P/c1-13-4-6-15(7-5-13)19-10-9-18-12-16(20-21)14-3-2-8-17-11-14/h2-8,11,16,18H,9-10,12,21H2,1H3
InChIKeyVJMZTHYRQZVZIK-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.91
Rot. Bonds8

About N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine

N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine (PubChem CID 20620892) has the molecular formula C16H21N2O2P and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine
PubChem CID20620892
Molecular FormulaC16H21N2O2P
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine
SMILESCc1ccc(OCCNCC(OP)c2cccnc2)cc1
InChIInChI=1S/C16H21N2O2P/c1-13-4-6-15(7-5-13)19-10-9-18-12-16(20-21)14-3-2-8-17-11-14/h2-8,11,16,18H,9-10,12,21H2,1H3
InChIKeyVJMZTHYRQZVZIK-UHFFFAOYSA-N
XLogP2.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine (CID 20620892) is N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine is Cc1ccc(OCCNCC(OP)c2cccnc2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine?
The InChIKey is VJMZTHYRQZVZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O2P/c1-13-4-6-15(7-5-13)19-10-9-18-12-16(20-21)14-3-2-8-17-11-14/h2-8,11,16,18H,9-10,12,21H2,1H3.
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine?
N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine has a molecular weight of 304.33 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-2-phosphanyloxy-2-pyridin-3-ylethanamine is sourced from PubChem (CID 20620892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).