acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid

C20H22NO5P — CID 71349459

IUPACacetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
SMILESCC(=O)O.O=P(O)(O)C(NCc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C18H18NO3P.C2H4O2/c20-23(21,22)18(19-13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17;1-2(3)4/h1-12,18-19H,13H2,(H2,20,21,22);1H3,(H,3,4)
InChIKeyPAYNDKORRXTDCE-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.90
Rot. Bonds5

About acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid

acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid (PubChem CID 71349459) has the molecular formula C20H22NO5P and a molecular weight of 387.37 g/mol. Its IUPAC name is acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid.

Molecular Properties

Compound Nameacetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
PubChem CID71349459
Molecular FormulaC20H22NO5P
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Nameacetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
SMILESCC(=O)O.O=P(O)(O)C(NCc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C18H18NO3P.C2H4O2/c20-23(21,22)18(19-13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17;1-2(3)4/h1-12,18-19H,13H2,(H2,20,21,22);1H3,(H,3,4)
InChIKeyPAYNDKORRXTDCE-UHFFFAOYSA-N
XLogP3.90
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.90
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

[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid
CID 42950558
(2-acetamido-2-naphthalen-2-ylethyl)phosphonic acid
CID 71145120
N-benzyl-2-naphthalen-2-ylpropanamide
CID 102432446
[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid
CID 25333600
2-(benzylamino)-N-naphthalen-2-ylpropanamide
CID 4870007
[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid
CID 42948663
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
[(R)-(benzylamino)-phenylmethyl]-(hydroxymethyl)phosphinic acid
CID 950630
2-naphthalen-2-yl-2-(propylamino)acetic acid
CID 43754123
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
CID 130623996
(1R)-2-(benzylamino)-1-naphthalen-2-ylethanol
CID 93383727

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid?
The IUPAC name of acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid (CID 71349459) is acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid.
What is the SMILES notation for acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid?
The canonical SMILES for acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid is CC(=O)O.O=P(O)(O)C(NCc1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid?
The InChIKey is PAYNDKORRXTDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO3P.C2H4O2/c20-23(21,22)18(19-13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17;1-2(3)4/h1-12,18-19H,13H2,(H2,20,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid?
acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid has a molecular weight of 387.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid is sourced from PubChem (CID 71349459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).