4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile

C17H15N3O — CID 107788231

IUPAC4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
SMILESCC(Cc1ccc(O)cc1)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C17H15N3O/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14(10-18)15(9-16)11-19/h2-7,9,12,20-21H,8H2,1H3
InChIKeyRNFUAOTWOGQMRX-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.18
Rot. Bonds4

About 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile

4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788231) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
PubChem CID107788231
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile
SMILESCC(Cc1ccc(O)cc1)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C17H15N3O/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14(10-18)15(9-16)11-19/h2-7,9,12,20-21H,8H2,1H3
InChIKeyRNFUAOTWOGQMRX-UHFFFAOYSA-N
XLogP3.18
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
4-[2-(4-hydroxyanilino)propyl]phenol
CID 113322859
2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
4-[2-(4-fluoro-3-methylanilino)propyl]phenol
CID 115494328
2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43508838
4-[2-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 115494265
4-[2-(3-propan-2-ylanilino)propyl]phenol
CID 115493965
2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 62946195
2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 107276079
4-(1-cyclobutylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788366
2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
CID 115494141
ethane;4-(1-naphthalen-2-ylpropan-2-ylamino)phenol
CID 145300140

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile (CID 107788231) is 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile is CC(Cc1ccc(O)cc1)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile?
The InChIKey is RNFUAOTWOGQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14(10-18)15(9-16)11-19/h2-7,9,12,20-21H,8H2,1H3.
What are the key properties of 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile?
4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile has a molecular weight of 277.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).