[4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride

C12H22ClN2O3P — CID 118092907

IUPAC[4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride
SMILESCCc1cc(P(=O)(O)O)c(CNC)c(CC)c1N.Cl
InChIInChI=1S/C12H21N2O3P.ClH/c1-4-8-6-11(18(15,16)17)10(7-14-3)9(5-2)12(8)13;/h6,14H,4-5,7,13H2,1-3H3,(H2,15,16,17);1H
InChIKeyXBFBITPDFVMMBX-UHFFFAOYSA-N
MW308.75 g/mol
LogP1.34
Rot. Bonds5

About [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride

[4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride (PubChem CID 118092907) has the molecular formula C12H22ClN2O3P and a molecular weight of 308.75 g/mol. Its IUPAC name is [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Name[4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride
PubChem CID118092907
Molecular FormulaC12H22ClN2O3P
Molecular Weight308.75 g/mol
Exact Mass308.11
IUPAC Name[4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride
SMILESCCc1cc(P(=O)(O)O)c(CNC)c(CC)c1N.Cl
InChIInChI=1S/C12H21N2O3P.ClH/c1-4-8-6-11(18(15,16)17)10(7-14-3)9(5-2)12(8)13;/h6,14H,4-5,7,13H2,1-3H3,(H2,15,16,17);1H
InChIKeyXBFBITPDFVMMBX-UHFFFAOYSA-N
XLogP1.34
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride?
The IUPAC name of [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride (CID 118092907) is [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride.
What is the SMILES notation for [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride?
The canonical SMILES for [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride is CCc1cc(P(=O)(O)O)c(CNC)c(CC)c1N.Cl.
What is the InChIKey of [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride?
The InChIKey is XBFBITPDFVMMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3P.ClH/c1-4-8-6-11(18(15,16)17)10(7-14-3)9(5-2)12(8)13;/h6,14H,4-5,7,13H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride?
[4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride has a molecular weight of 308.75 g/mol, XLogP of 1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3,5-diethyl-2-(methylaminomethyl)phenyl]phosphonic acid;hydrochloride is sourced from PubChem (CID 118092907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).