N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine

C23H36ClN2P — CID 142139202

IUPACN-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine
SMILESCCN(Cc1ccc(Cl)cc1)Cc1cc(C)c(C)p1C.CN1CCCCC1
InChIInChI=1S/C17H23ClNP.C6H13N/c1-5-19(11-15-6-8-16(18)9-7-15)12-17-10-13(2)14(3)20(17)4;1-7-5-3-2-4-6-7/h6-10H,5,11-12H2,1-4H3;2-6H2,1H3
InChIKeyAINZRGGAXBJDMI-UHFFFAOYSA-N
MW406.98 g/mol
LogP6.60
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine

N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine (PubChem CID 142139202) has the molecular formula C23H36ClN2P and a molecular weight of 406.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine
PubChem CID142139202
Molecular FormulaC23H36ClN2P
Molecular Weight406.98 g/mol
Exact Mass406.23
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine
SMILESCCN(Cc1ccc(Cl)cc1)Cc1cc(C)c(C)p1C.CN1CCCCC1
InChIInChI=1S/C17H23ClNP.C6H13N/c1-5-19(11-15-6-8-16(18)9-7-15)12-17-10-13(2)14(3)20(17)4;1-7-5-3-2-4-6-7/h6-10H,5,11-12H2,1-4H3;2-6H2,1H3
InChIKeyAINZRGGAXBJDMI-UHFFFAOYSA-N
XLogP6.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.98
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine (CID 142139202) is N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine is CCN(Cc1ccc(Cl)cc1)Cc1cc(C)c(C)p1C.CN1CCCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine?
The InChIKey is AINZRGGAXBJDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClNP.C6H13N/c1-5-19(11-15-6-8-16(18)9-7-15)12-17-10-13(2)14(3)20(17)4;1-7-5-3-2-4-6-7/h6-10H,5,11-12H2,1-4H3;2-6H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine?
N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine has a molecular weight of 406.98 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(1,4,5-trimethylphosphol-2-yl)methyl]ethanamine;1-methylpiperidine is sourced from PubChem (CID 142139202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).