(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid

C19H26NO3P — CID 46886386

IUPAC(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid
SMILESCC(C)(C)c1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIInChI=1S/C19H26NO3P/c1-19(2,3)16-10-12-17(13-11-16)23-24(21,22)18(20)14-9-15-7-5-4-6-8-15/h4-8,10-13,18H,9,14,20H2,1-3H3,(H,21,22)
InChIKeyCJMCRRZLZPAWLQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.47
Rot. Bonds6

About (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid

(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid (PubChem CID 46886386) has the molecular formula C19H26NO3P and a molecular weight of 347.40 g/mol. Its IUPAC name is (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid.

Molecular Properties

Compound Name(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid
PubChem CID46886386
Molecular FormulaC19H26NO3P
Molecular Weight347.40 g/mol
Exact Mass347.17
IUPAC Name(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid
SMILESCC(C)(C)c1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIInChI=1S/C19H26NO3P/c1-19(2,3)16-10-12-17(13-11-16)23-24(21,22)18(20)14-9-15-7-5-4-6-8-15/h4-8,10-13,18H,9,14,20H2,1-3H3,(H,21,22)
InChIKeyCJMCRRZLZPAWLQ-UHFFFAOYSA-N
XLogP4.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-2-phenylethyl)-phenoxyphosphinic acid
CID 46886351
(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
CID 46886382
1-(4-tert-butylphenyl)-4-phenylbutan-2-amine
CID 63417179
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
(2R)-2-(4-tert-butylphenyl)-4-phenylbutanamide
CID 129383585
(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
CID 163481333
sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
(4-tritylphenyl) dihydrogen phosphate
CID 154267652
4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794021
tris[4-(1,2-diphenylpropan-2-yl)phenyl] phosphate
CID 139911356
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid?
The IUPAC name of (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid (CID 46886386) is (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid.
What is the SMILES notation for (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid?
The canonical SMILES for (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid is CC(C)(C)c1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1.
What is the InChIKey of (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid?
The InChIKey is CJMCRRZLZPAWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO3P/c1-19(2,3)16-10-12-17(13-11-16)23-24(21,22)18(20)14-9-15-7-5-4-6-8-15/h4-8,10-13,18H,9,14,20H2,1-3H3,(H,21,22).
What are the key properties of (1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid?
(1-amino-3-phenylpropyl)-(4-tert-butylphenoxy)phosphinic acid has a molecular weight of 347.40 g/mol, XLogP of 4.47, 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)-(4-tert-butylphenoxy)phosphinic acid is sourced from PubChem (CID 46886386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).