[(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid

C16H19ClNO3P — CID 42950536

IUPAC[(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid
SMILESCc1ccccc1CCNC(c1ccccc1Cl)P(=O)(O)O
InChIInChI=1S/C16H19ClNO3P/c1-12-6-2-3-7-13(12)10-11-18-16(22(19,20)21)14-8-4-5-9-15(14)17/h2-9,16,18H,10-11H2,1H3,(H2,19,20,21)
InChIKeyRMHZHKACKWDSFJ-UHFFFAOYSA-N
MW339.76 g/mol
LogP3.66
Rot. Bonds6

About [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid

[(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid (PubChem CID 42950536) has the molecular formula C16H19ClNO3P and a molecular weight of 339.76 g/mol. Its IUPAC name is [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid.

Molecular Properties

Compound Name[(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid
PubChem CID42950536
Molecular FormulaC16H19ClNO3P
Molecular Weight339.76 g/mol
Exact Mass339.08
IUPAC Name[(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid
SMILESCc1ccccc1CCNC(c1ccccc1Cl)P(=O)(O)O
InChIInChI=1S/C16H19ClNO3P/c1-12-6-2-3-7-13(12)10-11-18-16(22(19,20)21)14-8-4-5-9-15(14)17/h2-9,16,18H,10-11H2,1H3,(H2,19,20,21)
InChIKeyRMHZHKACKWDSFJ-UHFFFAOYSA-N
XLogP3.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Clobenzorex
CID 735998
N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796
Clobenzorex hydrochloride
CID 71314913
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 155517575
[(S)-phenyl-[[(2R)-2-phenylpropyl]amino]methyl]phosphonic acid
CID 25658059
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine;hydron;chloride
CID 67108186
3-[[5-Chloro-2-fluoro-4-(6-phenylhexyl)phenyl]methylamino]propylphosphonic acid
CID 78322356
3-[[2-Chloro-5-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
CID 78322669
3-[[5-Chloro-2-fluoro-4-[6-(4-fluorophenyl)hexyl]phenyl]methylamino]propylphosphonic acid
CID 78322672
3-[[3-Chloro-2,5-difluoro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
CID 78323627
3-[[3-Chloro-4-[6-(4-fluorophenyl)-6-methylheptyl]phenyl]methylamino]propylphosphonic acid
CID 78324236

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid?
The IUPAC name of [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid (CID 42950536) is [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid.
What is the SMILES notation for [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid?
The canonical SMILES for [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid is Cc1ccccc1CCNC(c1ccccc1Cl)P(=O)(O)O.
What is the InChIKey of [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid?
The InChIKey is RMHZHKACKWDSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClNO3P/c1-12-6-2-3-7-13(12)10-11-18-16(22(19,20)21)14-8-4-5-9-15(14)17/h2-9,16,18H,10-11H2,1H3,(H2,19,20,21).
What are the key properties of [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid?
[(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid has a molecular weight of 339.76 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-[2-(2-methylphenyl)ethylamino]methyl]phosphonic acid is sourced from PubChem (CID 42950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).