3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile

C13H18N2O2 — CID 54327955

IUPAC3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile
SMILESN#CCCc1cccc(N(CCO)CCO)c1
InChIInChI=1S/C13H18N2O2/c14-6-2-4-12-3-1-5-13(11-12)15(7-9-16)8-10-17/h1,3,5,11,16-17H,2,4,7-10H2
InChIKeySWHBWDNNZKSWIL-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.93
Rot. Bonds7

About 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile

3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile (PubChem CID 54327955) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile
PubChem CID54327955
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile
SMILESN#CCCc1cccc(N(CCO)CCO)c1
InChIInChI=1S/C13H18N2O2/c14-6-2-4-12-3-1-5-13(11-12)15(7-9-16)8-10-17/h1,3,5,11,16-17H,2,4,7-10H2
InChIKeySWHBWDNNZKSWIL-UHFFFAOYSA-N
XLogP0.93
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile?
The IUPAC name of 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile (CID 54327955) is 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile.
What is the SMILES notation for 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile?
The canonical SMILES for 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile is N#CCCc1cccc(N(CCO)CCO)c1.
What is the InChIKey of 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile?
The InChIKey is SWHBWDNNZKSWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-6-2-4-12-3-1-5-13(11-12)15(7-9-16)8-10-17/h1,3,5,11,16-17H,2,4,7-10H2.
What are the key properties of 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile?
3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile has a molecular weight of 234.30 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile is sourced from PubChem (CID 54327955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).