2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile

C19H23N3O2 — CID 11131179

IUPAC2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(c2ccc(N(CCO)CCO)cc2)CC1
InChIInChI=1S/C19H23N3O2/c20-13-18(14-21)17-3-1-15(2-4-17)16-5-7-19(8-6-16)22(9-11-23)10-12-24/h5-8,15,23-24H,1-4,9-12H2
InChIKeyXELDUPJTFBTOTA-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile

2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile (PubChem CID 11131179) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile
PubChem CID11131179
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(c2ccc(N(CCO)CCO)cc2)CC1
InChIInChI=1S/C19H23N3O2/c20-13-18(14-21)17-3-1-15(2-4-17)16-5-7-19(8-6-16)22(9-11-23)10-12-24/h5-8,15,23-24H,1-4,9-12H2
InChIKeyXELDUPJTFBTOTA-UHFFFAOYSA-N
XLogP2.48
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile?
The IUPAC name of 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile (CID 11131179) is 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile?
The canonical SMILES for 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile is N#CC(C#N)=C1CCC(c2ccc(N(CCO)CCO)cc2)CC1.
What is the InChIKey of 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile?
The InChIKey is XELDUPJTFBTOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c20-13-18(14-21)17-3-1-15(2-4-17)16-5-7-19(8-6-16)22(9-11-23)10-12-24/h5-8,15,23-24H,1-4,9-12H2.
What are the key properties of 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile?
2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile has a molecular weight of 325.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile is sourced from PubChem (CID 11131179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).