4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile

C15H20N2O2 — CID 46232328

IUPAC4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile
SMILESCC(C)N(CCO)CCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2/c1-12(2)17(9-10-18)8-7-15(19)14-5-3-13(11-16)4-6-14/h3-6,12,18H,7-10H2,1-2H3
InChIKeyXPAYSNVEQQMHCB-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.83
Rot. Bonds7

About 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile

4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile (PubChem CID 46232328) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile
PubChem CID46232328
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile
SMILESCC(C)N(CCO)CCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2/c1-12(2)17(9-10-18)8-7-15(19)14-5-3-13(11-16)4-6-14/h3-6,12,18H,7-10H2,1-2H3
InChIKeyXPAYSNVEQQMHCB-UHFFFAOYSA-N
XLogP1.83
TPSA64.33 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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile?
The IUPAC name of 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile (CID 46232328) is 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile?
The canonical SMILES for 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile is CC(C)N(CCO)CCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile?
The InChIKey is XPAYSNVEQQMHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(2)17(9-10-18)8-7-15(19)14-5-3-13(11-16)4-6-14/h3-6,12,18H,7-10H2,1-2H3.
What are the key properties of 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile?
4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxyethyl(propan-2-yl)amino]propanoyl]benzonitrile is sourced from PubChem (CID 46232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).