2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine

C17H19ClN2O2P+ — CID 156718055

IUPAC2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine
SMILESCNCCc1cc2c(c(-c3ccc(C)c(Cl)c3)n1)OC[P+]21CO1
InChIInChI=1S/C17H19ClN2O2P/c1-11-3-4-12(7-14(11)18)16-17-15(23(9-21-17)10-22-23)8-13(20-16)5-6-19-2/h3-4,7-8,19H,5-6,9-10H2,1-2H3/q+1
InChIKeyDLDLXJFXLQTNCN-UHFFFAOYSA-N
MW349.78 g/mol
LogP3.37
Rot. Bonds4

About 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine

2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine (PubChem CID 156718055) has the molecular formula C17H19ClN2O2P+ and a molecular weight of 349.78 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine
PubChem CID156718055
Molecular FormulaC17H19ClN2O2P+
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine
SMILESCNCCc1cc2c(c(-c3ccc(C)c(Cl)c3)n1)OC[P+]21CO1
InChIInChI=1S/C17H19ClN2O2P/c1-11-3-4-12(7-14(11)18)16-17-15(23(9-21-17)10-22-23)8-13(20-16)5-6-19-2/h3-4,7-8,19H,5-6,9-10H2,1-2H3/q+1
InChIKeyDLDLXJFXLQTNCN-UHFFFAOYSA-N
XLogP3.37
TPSA46.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine with MolForge

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Related Compounds

2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-methoxypropan-1-amine
CID 117924294
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-methylpropan-1-amine
CID 117924478
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-fluoroethanamine
CID 117933270
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-cyclopropylethanamine
CID 123346000
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanamine
CID 123727248
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-difluoro-N-methylpropan-1-amine
CID 124035992
2-[6-(3-Chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-methylpentan-1-amine
CID 144796023
6-(2-aminoethyl)-4-(4-fluorophenyl)-1-methyl-2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1-carbaldehyde
CID 156236323
2-[4-(4-fluorophenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,3'-oxazaphosphiridin-3-ium]-6-yl]-N-methylethanamine
CID 156718164
2-[7-(2-Chloro-3-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethanamine
CID 164910625
2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropyl-N-methylethanamine
CID 164911123
2-[7-(5-chloro-2,4-difluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methyl-2-phenylethanamine
CID 169233877

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine?
The IUPAC name of 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine (CID 156718055) is 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine is CNCCc1cc2c(c(-c3ccc(C)c(Cl)c3)n1)OC[P+]21CO1.
What is the InChIKey of 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine?
The InChIKey is DLDLXJFXLQTNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2P/c1-11-3-4-12(7-14(11)18)16-17-15(23(9-21-17)10-22-23)8-13(20-16)5-6-19-2/h3-4,7-8,19H,5-6,9-10H2,1-2H3/q+1.
What are the key properties of 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine?
2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine has a molecular weight of 349.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methylphenyl)spiro[2H-[1,3]oxaphospholo[5,4-c]pyridin-1-ium-1,2'-oxaphosphiran-2-ium]-6-yl]-N-methylethanamine is sourced from PubChem (CID 156718055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).