3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid

C13H18NO2P — CID 67610323

IUPAC3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid
SMILESCCP(CC)c1cc(N)ccc1C=CC(=O)O
InChIInChI=1S/C13H18NO2P/c1-3-17(4-2)12-9-11(14)7-5-10(12)6-8-13(15)16/h5-9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyUOSGQGKQMIGBLX-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.51
Rot. Bonds5

About 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid

3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid (PubChem CID 67610323) has the molecular formula C13H18NO2P and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid
PubChem CID67610323
Molecular FormulaC13H18NO2P
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid
SMILESCCP(CC)c1cc(N)ccc1C=CC(=O)O
InChIInChI=1S/C13H18NO2P/c1-3-17(4-2)12-9-11(14)7-5-10(12)6-8-13(15)16/h5-9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyUOSGQGKQMIGBLX-UHFFFAOYSA-N
XLogP2.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
CID 67571447
(E)-3-(5-amino-2-hydrazinylphenyl)prop-2-enoic acid
CID 131243508
(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
CID 23157274
(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
CID 134615397
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid (CID 67610323) is 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid is CCP(CC)c1cc(N)ccc1C=CC(=O)O.
What is the InChIKey of 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid?
The InChIKey is UOSGQGKQMIGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO2P/c1-3-17(4-2)12-9-11(14)7-5-10(12)6-8-13(15)16/h5-9H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid?
3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid has a molecular weight of 251.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid is sourced from PubChem (CID 67610323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).