(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid

C17H22NO3P — CID 46886382

IUPAC(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
SMILESCc1ccc(C)c(OP(=O)(O)C(N)CCc2ccccc2)c1
InChIInChI=1S/C17H22NO3P/c1-13-8-9-14(2)16(12-13)21-22(19,20)17(18)11-10-15-6-4-3-5-7-15/h3-9,12,17H,10-11,18H2,1-2H3,(H,19,20)
InChIKeyWRZWRAQKUFSSQO-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.79
Rot. Bonds6

About (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid

(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid (PubChem CID 46886382) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid.

Molecular Properties

Compound Name(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
PubChem CID46886382
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
SMILESCc1ccc(C)c(OP(=O)(O)C(N)CCc2ccccc2)c1
InChIInChI=1S/C17H22NO3P/c1-13-8-9-14(2)16(12-13)21-22(19,20)17(18)11-10-15-6-4-3-5-7-15/h3-9,12,17H,10-11,18H2,1-2H3,(H,19,20)
InChIKeyWRZWRAQKUFSSQO-UHFFFAOYSA-N
XLogP3.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid
CID 46886386
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318676
2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene
CID 169085413
2-[[(1-amino-3-phenylpropyl)-hydroxyphosphoryl]methyl]-3-(3,5-dimethylphenyl)propanoic acid
CID 118720636
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 4929756
(1-amino-2-phenylethyl)-phenoxyphosphinic acid
CID 46886351
N-(3-aminobutyl)-2-(2,5-dimethylphenoxy)acetamide;hydrochloride
CID 119497986
4-(4-methylphenyl)-1-phenylbutan-2-amine
CID 55084075
2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17200246
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100534809
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid?
The IUPAC name of (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid (CID 46886382) is (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid.
What is the SMILES notation for (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid?
The canonical SMILES for (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid is Cc1ccc(C)c(OP(=O)(O)C(N)CCc2ccccc2)c1.
What is the InChIKey of (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid?
The InChIKey is WRZWRAQKUFSSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-13-8-9-14(2)16(12-13)21-22(19,20)17(18)11-10-15-6-4-3-5-7-15/h3-9,12,17H,10-11,18H2,1-2H3,(H,19,20).
What are the key properties of (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid?
(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid has a molecular weight of 319.34 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid is sourced from PubChem (CID 46886382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).