4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile

C20H24N4O3 — CID 102123938

IUPAC4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C20H24N4O3/c21-16-17-2-4-18(5-3-17)22-23-19-6-8-20(9-7-19)27-15-1-10-24(11-13-25)12-14-26/h2-9,25-26H,1,10-15H2/b23-22+
InChIKeyMNZBTYMPPSNTTL-GHVJWSGMSA-N
MW368.44 g/mol
LogP3.03
Rot. Bonds11

About 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile

4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile (PubChem CID 102123938) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
PubChem CID102123938
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
SMILESN#Cc1ccc(/N=N/c2ccc(OCCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C20H24N4O3/c21-16-17-2-4-18(5-3-17)22-23-19-6-8-20(9-7-19)27-15-1-10-24(11-13-25)12-14-26/h2-9,25-26H,1,10-15H2/b23-22+
InChIKeyMNZBTYMPPSNTTL-GHVJWSGMSA-N
XLogP3.03
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
4-[3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propoxy]benzonitrile
CID 103864877
2-[2-hydroxyethyl-[5-[4-[(4-octoxyphenyl)diazenyl]phenoxy]pentyl]amino]ethanol
CID 101231376
4-[[4-[8,8-dideuterio-7-[dideuterio(hydroxy)methyl]-8-hydroxyoctoxy]phenyl]diazenyl]benzonitrile
CID 100923837
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
4-[[4-(2,3-dihydroxypropoxy)phenyl]diazenyl]benzonitrile
CID 71356146
4-[[4-(11-pyrrol-1-ylundecoxy)phenyl]diazenyl]benzonitrile
CID 101187241
1-[4-[3-(diethylamino)propoxy]phenyl]ethanol;4-[3-(dipropylamino)propoxy]benzonitrile
CID 70074611
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile?
The IUPAC name of 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile (CID 102123938) is 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile is N#Cc1ccc(/N=N/c2ccc(OCCCN(CCO)CCO)cc2)cc1.
What is the InChIKey of 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile?
The InChIKey is MNZBTYMPPSNTTL-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-16-17-2-4-18(5-3-17)22-23-19-6-8-20(9-7-19)27-15-1-10-24(11-13-25)12-14-26/h2-9,25-26H,1,10-15H2/b23-22+.
What are the key properties of 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile?
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile has a molecular weight of 368.44 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile is sourced from PubChem (CID 102123938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).