2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile

C21H24N4O2 — CID 88787973

IUPAC2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile
SMILESN#CCN(CCCN(CC#N)C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C21H24N4O2/c22-12-16-24(20(26)18-8-3-1-4-9-18)14-7-15-25(17-13-23)21(27)19-10-5-2-6-11-19/h1-6,8-11,20-21,26-27H,7,14-17H2
InChIKeySBNKAXPOEAFLET-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.41
Rot. Bonds10

About 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile

2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile (PubChem CID 88787973) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile
PubChem CID88787973
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile
SMILESN#CCN(CCCN(CC#N)C(O)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C21H24N4O2/c22-12-16-24(20(26)18-8-3-1-4-9-18)14-7-15-25(17-13-23)21(27)19-10-5-2-6-11-19/h1-6,8-11,20-21,26-27H,7,14-17H2
InChIKeySBNKAXPOEAFLET-UHFFFAOYSA-N
XLogP2.41
TPSA94.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzenemethanol, alpha-((bis(phenylmethyl)amino)methyl)-
CID 48897
2-(4-Benzylpiperazino)-1-phenyl-1-ethanol
CID 2767001
1-phenyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanol
CID 4018753
3-[Benzyl(propan-2-yl)amino]-1-phenylpropan-1-ol
CID 59570682
3-[2-(Dibenzylamino)-1-hydroxyethyl]benzonitrile
CID 44522418
2-(Dimethylamino)-1,2-diphenylethanol
CID 223870
(1S,2S)-2-(dimethylamino)-1,2-diphenylethanol
CID 71454813
2-(Benzyl(methyl)amino)-1-phenylethanol
CID 10466877
2-(Benzyl(2-hydroxyethyl)amino)-1-phenylethanol
CID 3869797
4-[(Piperidin-1-yl)methyl]benzyl alcohol
CID 7162041
(3-((Piperidin-1-yl)methyl)phenyl)methanol
CID 7164645
3-[Benzyl(methyl)amino]-1-phenylpropan-1-ol
CID 15678556

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile?
The IUPAC name of 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile (CID 88787973) is 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile is N#CCN(CCCN(CC#N)C(O)c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile?
The InChIKey is SBNKAXPOEAFLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-12-16-24(20(26)18-8-3-1-4-9-18)14-7-15-25(17-13-23)21(27)19-10-5-2-6-11-19/h1-6,8-11,20-21,26-27H,7,14-17H2.
What are the key properties of 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile?
2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyanomethyl-[hydroxy(phenyl)methyl]amino]propyl-[hydroxy(phenyl)methyl]amino]acetonitrile is sourced from PubChem (CID 88787973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).