4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile

C14H16N2O — CID 55063011

IUPAC4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile
SMILESC#CCNC(C)(C#N)CCc1ccc(O)cc1
InChIInChI=1S/C14H16N2O/c1-3-10-16-14(2,11-15)9-8-12-4-6-13(17)7-5-12/h1,4-7,16-17H,8-10H2,2H3
InChIKeyHEBIUOUIIUGDPL-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.83
Rot. Bonds5

About 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile

4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile (PubChem CID 55063011) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile
PubChem CID55063011
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile
SMILESC#CCNC(C)(C#N)CCc1ccc(O)cc1
InChIInChI=1S/C14H16N2O/c1-3-10-16-14(2,11-15)9-8-12-4-6-13(17)7-5-12/h1,4-7,16-17H,8-10H2,2H3
InChIKeyHEBIUOUIIUGDPL-UHFFFAOYSA-N
XLogP1.83
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-hydroxyphenyl)-2-methylbutanenitrile
CID 16791985
4-(3,3-difluorobutyl)phenol
CID 84660566
4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
CID 58897702
4-[4-hydroxy-3-methyl-3-(methylamino)butyl]phenol
CID 61055515
4-(4,4-dimethylpentyl)phenol
CID 20692467
2-(4-hydroxyphenyl)ethylazanium
CID 5249538
4-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]phenol
CID 71156678
4-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-methylbutanoic acid
CID 55084268
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile
CID 43114983
4-(4-hydroxyphenyl)-2-methyl-2-(2-methylpropylamino)butanamide
CID 54892341
5-[(4-hydroxyphenyl)methylamino]-2,2-dimethylpentanenitrile
CID 114331783
2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile
CID 66190668

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile?
The IUPAC name of 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile (CID 55063011) is 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile.
What is the SMILES notation for 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile?
The canonical SMILES for 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile is C#CCNC(C)(C#N)CCc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile?
The InChIKey is HEBIUOUIIUGDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-10-16-14(2,11-15)9-8-12-4-6-13(17)7-5-12/h1,4-7,16-17H,8-10H2,2H3.
What are the key properties of 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile?
4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile has a molecular weight of 228.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-2-methyl-2-(prop-2-ynylamino)butanenitrile is sourced from PubChem (CID 55063011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).