(3-amino-1-phenylpropyl)-butylphosphinic acid

C13H22NO2P — CID 67375391

IUPAC(3-amino-1-phenylpropyl)-butylphosphinic acid
SMILESCCCCP(=O)(O)C(CCN)c1ccccc1
InChIInChI=1S/C13H22NO2P/c1-2-3-11-17(15,16)13(9-10-14)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,14H2,1H3,(H,15,16)
InChIKeySJJWLQXTQLZAEC-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.15
Rot. Bonds7

About (3-amino-1-phenylpropyl)-butylphosphinic acid

(3-amino-1-phenylpropyl)-butylphosphinic acid (PubChem CID 67375391) has the molecular formula C13H22NO2P and a molecular weight of 255.30 g/mol. Its IUPAC name is (3-amino-1-phenylpropyl)-butylphosphinic acid.

Molecular Properties

Compound Name(3-amino-1-phenylpropyl)-butylphosphinic acid
PubChem CID67375391
Molecular FormulaC13H22NO2P
Molecular Weight255.30 g/mol
Exact Mass255.14
IUPAC Name(3-amino-1-phenylpropyl)-butylphosphinic acid
SMILESCCCCP(=O)(O)C(CCN)c1ccccc1
InChIInChI=1S/C13H22NO2P/c1-2-3-11-17(15,16)13(9-10-14)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,14H2,1H3,(H,15,16)
InChIKeySJJWLQXTQLZAEC-UHFFFAOYSA-N
XLogP3.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-1-phenylpropyl)-ethylphosphinic acid
CID 46216560
3-aminopropyl-[hydroxy(phenyl)methyl]phosphinic acid
CID 10059688
(3-hydroxyimino-1-phenylpropyl)-pentylphosphinic acid
CID 169084805
ethyl-(3-hydroxy-1-phenylpropyl)phosphinic acid;titanium
CID 86657313
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
CID 18472835
3-butoxy-3-phenylpropan-1-amine
CID 114998461
2-phenylheptanamide
CID 67221214
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
(1S)-1-phenylpentan-1-ol
CID 6992754
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-phenylpropyl)-butylphosphinic acid?
The IUPAC name of (3-amino-1-phenylpropyl)-butylphosphinic acid (CID 67375391) is (3-amino-1-phenylpropyl)-butylphosphinic acid.
What is the SMILES notation for (3-amino-1-phenylpropyl)-butylphosphinic acid?
The canonical SMILES for (3-amino-1-phenylpropyl)-butylphosphinic acid is CCCCP(=O)(O)C(CCN)c1ccccc1.
What is the InChIKey of (3-amino-1-phenylpropyl)-butylphosphinic acid?
The InChIKey is SJJWLQXTQLZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO2P/c1-2-3-11-17(15,16)13(9-10-14)12-7-5-4-6-8-12/h4-8,13H,2-3,9-11,14H2,1H3,(H,15,16).
What are the key properties of (3-amino-1-phenylpropyl)-butylphosphinic acid?
(3-amino-1-phenylpropyl)-butylphosphinic acid has a molecular weight of 255.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-phenylpropyl)-butylphosphinic acid is sourced from PubChem (CID 67375391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).