propyl 3-amino-3-(4-cyanophenyl)propanoate

C13H16N2O2 — CID 23109929

IUPACpropyl 3-amino-3-(4-cyanophenyl)propanoate
SMILESCCCOC(=O)CC(N)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-2-7-17-13(16)8-12(15)11-5-3-10(9-14)4-6-11/h3-6,12H,2,7-8,15H2,1H3
InChIKeyIEANCAUCMXQYRP-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.90
Rot. Bonds5

About propyl 3-amino-3-(4-cyanophenyl)propanoate

propyl 3-amino-3-(4-cyanophenyl)propanoate (PubChem CID 23109929) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is propyl 3-amino-3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Namepropyl 3-amino-3-(4-cyanophenyl)propanoate
PubChem CID23109929
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namepropyl 3-amino-3-(4-cyanophenyl)propanoate
SMILESCCCOC(=O)CC(N)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-2-7-17-13(16)8-12(15)11-5-3-10(9-14)4-6-11/h3-6,12H,2,7-8,15H2,1H3
InChIKeyIEANCAUCMXQYRP-UHFFFAOYSA-N
XLogP1.90
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
propyl 3-amino-3-(4-ethylphenyl)propanoate
CID 23109989
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
propyl 3-amino-3-(3,4-difluorophenyl)propanoate
CID 121412436
4-[(1S)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130817356
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096
2-cyanoethyl 3-amino-3-phenylpropanoate
CID 139997071
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-3-(4-cyanophenyl)propanoate?
The IUPAC name of propyl 3-amino-3-(4-cyanophenyl)propanoate (CID 23109929) is propyl 3-amino-3-(4-cyanophenyl)propanoate.
What is the SMILES notation for propyl 3-amino-3-(4-cyanophenyl)propanoate?
The canonical SMILES for propyl 3-amino-3-(4-cyanophenyl)propanoate is CCCOC(=O)CC(N)c1ccc(C#N)cc1.
What is the InChIKey of propyl 3-amino-3-(4-cyanophenyl)propanoate?
The InChIKey is IEANCAUCMXQYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-7-17-13(16)8-12(15)11-5-3-10(9-14)4-6-11/h3-6,12H,2,7-8,15H2,1H3.
What are the key properties of propyl 3-amino-3-(4-cyanophenyl)propanoate?
propyl 3-amino-3-(4-cyanophenyl)propanoate has a molecular weight of 232.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 23109929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).