[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid

C20H22NO3P — CID 42948663

IUPAC[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid
SMILESCC(C)c1cccc(NC(c2ccc3ccccc3c2)P(=O)(O)O)c1
InChIInChI=1S/C20H22NO3P/c1-14(2)16-8-5-9-19(13-16)21-20(25(22,23)24)18-11-10-15-6-3-4-7-17(15)12-18/h3-14,20-21H,1-2H3,(H2,22,23,24)
InChIKeyWGYLNLRIEHPSHQ-UHFFFAOYSA-N
MW355.37 g/mol
LogP5.25
Rot. Bonds5

About [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid

[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid (PubChem CID 42948663) has the molecular formula C20H22NO3P and a molecular weight of 355.37 g/mol. Its IUPAC name is [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid.

Molecular Properties

Compound Name[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid
PubChem CID42948663
Molecular FormulaC20H22NO3P
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid
SMILESCC(C)c1cccc(NC(c2ccc3ccccc3c2)P(=O)(O)O)c1
InChIInChI=1S/C20H22NO3P/c1-14(2)16-8-5-9-19(13-16)21-20(25(22,23)24)18-11-10-15-6-3-4-7-17(15)12-18/h3-14,20-21H,1-2H3,(H2,22,23,24)
InChIKeyWGYLNLRIEHPSHQ-UHFFFAOYSA-N
XLogP5.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.37
LogP ≤ 55.25
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

[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid
CID 25333600
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CID 2054260
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
ethane;2-propan-2-ylnaphthalene
CID 142226111
acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
CID 71349459
(2R)-2-phenyl-2-(3-propan-2-ylanilino)acetamide
CID 33474317
2-propan-2-ylpentacene
CID 153380535
2-phenyl-2-(3-propan-2-ylanilino)acetic acid
CID 21063795
cumene;ethane;methane;2-propan-2-ylnaphthalene
CID 158431045
3-ethyl-N-(1-naphthalen-2-ylethyl)aniline
CID 43099352
3-chloro-N-(1-naphthalen-2-ylethyl)aniline
CID 43098367
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-(3-propan-2-ylphenyl)butanamide
CID 18226548

Frequently Asked Questions

What is the IUPAC name of [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid?
The IUPAC name of [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid (CID 42948663) is [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid.
What is the SMILES notation for [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid?
The canonical SMILES for [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid is CC(C)c1cccc(NC(c2ccc3ccccc3c2)P(=O)(O)O)c1.
What is the InChIKey of [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid?
The InChIKey is WGYLNLRIEHPSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO3P/c1-14(2)16-8-5-9-19(13-16)21-20(25(22,23)24)18-11-10-15-6-3-4-7-17(15)12-18/h3-14,20-21H,1-2H3,(H2,22,23,24).
What are the key properties of [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid?
[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid has a molecular weight of 355.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid is sourced from PubChem (CID 42948663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).