2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile

C16H21FN2O — CID 64855633

IUPAC2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile
SMILESCc1ccc(F)c(OCCCC(C)(C#N)NC2CC2)c1
InChIInChI=1S/C16H21FN2O/c1-12-4-7-14(17)15(10-12)20-9-3-8-16(2,11-18)19-13-5-6-13/h4,7,10,13,19H,3,5-6,8-9H2,1-2H3
InChIKeyCXCPMVGKWCPCDV-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.33
Rot. Bonds7

About 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile

2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile (PubChem CID 64855633) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile
PubChem CID64855633
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile
SMILESCc1ccc(F)c(OCCCC(C)(C#N)NC2CC2)c1
InChIInChI=1S/C16H21FN2O/c1-12-4-7-14(17)15(10-12)20-9-3-8-16(2,11-18)19-13-5-6-13/h4,7,10,13,19H,3,5-6,8-9H2,1-2H3
InChIKeyCXCPMVGKWCPCDV-UHFFFAOYSA-N
XLogP3.33
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-4-(2-fluoro-5-methylphenoxy)-2-methylbutanoic acid
CID 64854287
4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 64854867
3-(2-fluoro-5-methylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 64853489
2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
CID 106804842
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
2-(cyclopropylamino)-3-(2-fluoro-5-methylphenoxy)-2-methylpropanoic acid
CID 64854484
N-[2-(2-fluoro-5-methylphenoxy)ethyl]cyclopentanamine
CID 64854315
N-cyclopropyl-3-(2-fluoro-5-methylphenoxy)propanamide
CID 64853538
4-[2-(2-fluoro-5-methylphenoxy)ethyl]piperidine
CID 64854447
2-amino-5-(2-fluoro-5-methylphenoxy)-2-methylpentan-1-ol
CID 64855935
2-(cyclopropylamino)-6-(3,3-dimethylbutoxy)-2-methylhexanenitrile
CID 66224958
2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile (CID 64855633) is 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile is Cc1ccc(F)c(OCCCC(C)(C#N)NC2CC2)c1.
What is the InChIKey of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile?
The InChIKey is CXCPMVGKWCPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-12-4-7-14(17)15(10-12)20-9-3-8-16(2,11-18)19-13-5-6-13/h4,7,10,13,19H,3,5-6,8-9H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile?
2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile has a molecular weight of 276.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile is sourced from PubChem (CID 64855633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).