2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate

C15H20N2O2 — CID 174681096

IUPAC2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCN[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2/c1-3-4-15(18)19-10-9-17-12(2)14-7-5-13(11-16)6-8-14/h5-8,12,17H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyRONMGGMROGNNMY-GFCCVEGCSA-N
MW260.34 g/mol
LogP2.55
Rot. Bonds7

About 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate

2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate (PubChem CID 174681096) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate.

Molecular Properties

Compound Name2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
PubChem CID174681096
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCN[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2/c1-3-4-15(18)19-10-9-17-12(2)14-7-5-13(11-16)6-8-14/h5-8,12,17H,3-4,9-10H2,1-2H3/t12-/m1/s1
InChIKeyRONMGGMROGNNMY-GFCCVEGCSA-N
XLogP2.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
3-[1-(4-cyanophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 115905492
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619
4-[1-(4-cyanophenyl)ethylamino]-N-methylbutanamide
CID 63892264
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
CID 103921220

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate?
The IUPAC name of 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate (CID 174681096) is 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate.
What is the SMILES notation for 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate?
The canonical SMILES for 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate is CCCC(=O)OCCN[C@H](C)c1ccc(C#N)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate?
The InChIKey is RONMGGMROGNNMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-15(18)19-10-9-17-12(2)14-7-5-13(11-16)6-8-14/h5-8,12,17H,3-4,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate?
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate has a molecular weight of 260.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate is sourced from PubChem (CID 174681096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).