[1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid

C10H16NO4P — CID 18978260

IUPAC[1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid
SMILESCCc1cccc(C(N)(CO)P(=O)(O)O)c1
InChIInChI=1S/C10H16NO4P/c1-2-8-4-3-5-9(6-8)10(11,7-12)16(13,14)15/h3-6,12H,2,7,11H2,1H3,(H2,13,14,15)
InChIKeyXEIMHZRZRBBZJV-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.53
Rot. Bonds4

About [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid

[1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid (PubChem CID 18978260) has the molecular formula C10H16NO4P and a molecular weight of 245.21 g/mol. Its IUPAC name is [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid
PubChem CID18978260
Molecular FormulaC10H16NO4P
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name[1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid
SMILESCCc1cccc(C(N)(CO)P(=O)(O)O)c1
InChIInChI=1S/C10H16NO4P/c1-2-8-4-3-5-9(6-8)10(11,7-12)16(13,14)15/h3-6,12H,2,7,11H2,1H3,(H2,13,14,15)
InChIKeyXEIMHZRZRBBZJV-UHFFFAOYSA-N
XLogP0.53
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.53
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

2-amino-2-(3-ethylphenyl)propan-1-ol
CID 55294945
[3-(trifluoromethyl)phenyl]methylphosphonamidic acid
CID 57291400
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CID 59692130
(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
CID 57039581
(4-ethylphenyl)-phenylmethanediamine
CID 139628675
(2S)-2-amino-3-[3-(1-phenyl-1-phosphonoethyl)phenyl]propanoic acid
CID 57029804
4-(3-ethylphenyl)-4-methylpentan-1-amine
CID 70653652
3-ethylbenzoic acid;propane
CID 177324794
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
(3-tert-butylphenyl)methoxymethylphosphonic acid
CID 126494295
1-[2-(3-ethylphenyl)propan-2-yl]-3-methylurea
CID 129101422
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid?
The IUPAC name of [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid (CID 18978260) is [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid.
What is the SMILES notation for [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid?
The canonical SMILES for [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid is CCc1cccc(C(N)(CO)P(=O)(O)O)c1.
What is the InChIKey of [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid?
The InChIKey is XEIMHZRZRBBZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO4P/c1-2-8-4-3-5-9(6-8)10(11,7-12)16(13,14)15/h3-6,12H,2,7,11H2,1H3,(H2,13,14,15).
What are the key properties of [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid?
[1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid has a molecular weight of 245.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-(3-ethylphenyl)-2-hydroxyethyl]phosphonic acid is sourced from PubChem (CID 18978260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).