[4-(aminomethyl)phenyl]methylphosphonic acid

C8H12NO3P — CID 67458029

IUPAC[4-(aminomethyl)phenyl]methylphosphonic acid
SMILESNCc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C8H12NO3P/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
InChIKeyRLILXJBJDPMDHL-UHFFFAOYSA-N
MW201.16 g/mol
LogP0.82
Rot. Bonds3

About [4-(aminomethyl)phenyl]methylphosphonic acid

[4-(aminomethyl)phenyl]methylphosphonic acid (PubChem CID 67458029) has the molecular formula C8H12NO3P and a molecular weight of 201.16 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]methylphosphonic acid
PubChem CID67458029
Molecular FormulaC8H12NO3P
Molecular Weight201.16 g/mol
Exact Mass201.06
IUPAC Name[4-(aminomethyl)phenyl]methylphosphonic acid
SMILESNCc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C8H12NO3P/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
InChIKeyRLILXJBJDPMDHL-UHFFFAOYSA-N
XLogP0.82
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [4-(aminomethyl)phenyl]methylphosphonic acid (CID 67458029) is [4-(aminomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [4-(aminomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [4-(aminomethyl)phenyl]methylphosphonic acid is NCc1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]methylphosphonic acid?
The InChIKey is RLILXJBJDPMDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO3P/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12).
What are the key properties of [4-(aminomethyl)phenyl]methylphosphonic acid?
[4-(aminomethyl)phenyl]methylphosphonic acid has a molecular weight of 201.16 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 67458029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).