[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid

C18H18NO3P — CID 25333600

IUPAC[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid
SMILESCc1cccc(N[C@H](c2ccc3ccccc3c2)P(=O)(O)O)c1
InChIInChI=1S/C18H18NO3P/c1-13-5-4-8-17(11-13)19-18(23(20,21)22)16-10-9-14-6-2-3-7-15(14)12-16/h2-12,18-19H,1H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyKXCAYIGWYCCKRL-SFHVURJKSA-N
MW327.32 g/mol
LogP4.44
Rot. Bonds4

About [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid

[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid (PubChem CID 25333600) has the molecular formula C18H18NO3P and a molecular weight of 327.32 g/mol. Its IUPAC name is [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid.

Molecular Properties

Compound Name[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid
PubChem CID25333600
Molecular FormulaC18H18NO3P
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid
SMILESCc1cccc(N[C@H](c2ccc3ccccc3c2)P(=O)(O)O)c1
InChIInChI=1S/C18H18NO3P/c1-13-5-4-8-17(11-13)19-18(23(20,21)22)16-10-9-14-6-2-3-7-15(14)12-16/h2-12,18-19H,1H3,(H2,20,21,22)/t18-/m0/s1
InChIKeyKXCAYIGWYCCKRL-SFHVURJKSA-N
XLogP4.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 54.44
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

[naphthalen-2-yl-(3-propan-2-ylanilino)methyl]phosphonic acid
CID 42948663
2-(3-methylanilino)-1-naphthalen-2-ylethanol
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acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
CID 71349459
N-(3-methylphenyl)naphthalene-2-sulfonamide
CID 965256
3-ethyl-N-(1-naphthalen-2-ylethyl)aniline
CID 43099352
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
(2-acetamido-2-naphthalen-2-ylethyl)phosphonic acid
CID 71145120
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
3-chloro-N-(1-naphthalen-2-ylethyl)aniline
CID 43098367
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
(2S)-2-(3-methylanilino)propanoic acid
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1-diethoxyphosphoryl-N-[diethoxyphosphoryl(naphthalen-2-yl)methyl]-1-naphthalen-2-ylmethanamine
CID 102252523

Frequently Asked Questions

What is the IUPAC name of [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid?
The IUPAC name of [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid (CID 25333600) is [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid.
What is the SMILES notation for [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid?
The canonical SMILES for [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid is Cc1cccc(N[C@H](c2ccc3ccccc3c2)P(=O)(O)O)c1.
What is the InChIKey of [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid?
The InChIKey is KXCAYIGWYCCKRL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18NO3P/c1-13-5-4-8-17(11-13)19-18(23(20,21)22)16-10-9-14-6-2-3-7-15(14)12-16/h2-12,18-19H,1H3,(H2,20,21,22)/t18-/m0/s1.
What are the key properties of [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid?
[(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid has a molecular weight of 327.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(3-methylanilino)-naphthalen-2-ylmethyl]phosphonic acid is sourced from PubChem (CID 25333600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).