[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid

C13H17NO6P2 — CID 20776509

IUPAC[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(Cc1ccc2ccccc2c1)CP(=O)(O)O
InChIInChI=1S/C13H17NO6P2/c15-21(16,17)9-14(10-22(18,19)20)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7H,8-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyGQQBAEKIPHBCFW-UHFFFAOYSA-N
MW345.23 g/mol
LogP1.91
Rot. Bonds6

About [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid

[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 20776509) has the molecular formula C13H17NO6P2 and a molecular weight of 345.23 g/mol. Its IUPAC name is [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid
PubChem CID20776509
Molecular FormulaC13H17NO6P2
Molecular Weight345.23 g/mol
Exact Mass345.05
IUPAC Name[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(Cc1ccc2ccccc2c1)CP(=O)(O)O
InChIInChI=1S/C13H17NO6P2/c15-21(16,17)9-14(10-22(18,19)20)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7H,8-10H2,(H2,15,16,17)(H2,18,19,20)
InChIKeyGQQBAEKIPHBCFW-UHFFFAOYSA-N
XLogP1.91
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-ylmethylphosphonic acid
CID 3696145
2-(bromomethyl)naphthalene;hydrobromide
CID 158623865
CID 15863483
CID 15863483
4-[[2-aminoethyl(naphthalen-2-ylmethyl)amino]methyl]phenol
CID 102493799
3-ethyl-1-methyl-1-(naphthalen-2-ylmethyl)urea
CID 34711127
N-benzyl-N-(naphthalen-2-ylmethyl)prop-2-yn-1-amine
CID 10446658
2-(2-methoxyethoxy)-N-methyl-N-(naphthalen-2-ylmethyl)acetamide
CID 103601960
2-(naphthalen-2-ylmethylsulfinylmethyl)naphthalene
CID 14148730
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
N-methyl-N-(naphthalen-2-ylmethyl)-1-phenylmethanamine
CID 44767910
ethane;2-ethylnaphthalene
CID 90684887
N-methyl-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 54874632

Frequently Asked Questions

What is the IUPAC name of [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid (CID 20776509) is [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid is O=P(O)(O)CN(Cc1ccc2ccccc2c1)CP(=O)(O)O.
What is the InChIKey of [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is GQQBAEKIPHBCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6P2/c15-21(16,17)9-14(10-22(18,19)20)8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7H,8-10H2,(H2,15,16,17)(H2,18,19,20).
What are the key properties of [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid?
[naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 345.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [naphthalen-2-ylmethyl(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 20776509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).