2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile

C17H18FN3 — CID 102624530

IUPAC2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
SMILESCc1cc(F)ccc1CCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C17H18FN3/c1-12-10-15(18)3-2-13(12)7-9-21-16-4-5-17(20)14(11-16)6-8-19/h2-5,10-11,21H,6-7,9,20H2,1H3
InChIKeyOFDRJSDJPBCEGD-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.44
Rot. Bonds5

About 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile

2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile (PubChem CID 102624530) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
PubChem CID102624530
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
SMILESCc1cc(F)ccc1CCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C17H18FN3/c1-12-10-15(18)3-2-13(12)7-9-21-16-4-5-17(20)14(11-16)6-8-19/h2-5,10-11,21H,6-7,9,20H2,1H3
InChIKeyOFDRJSDJPBCEGD-UHFFFAOYSA-N
XLogP3.44
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[2-(cyclopenten-1-yl)ethylamino]phenyl]acetonitrile
CID 114152749
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[2-amino-5-[2-[cyclopentyl(methyl)amino]ethylamino]phenyl]acetonitrile
CID 102624332
2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
CID 114183089
2-[2-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-(4-fluoro-2-methylphenyl)ethylhydrazine
CID 105220815

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile (CID 102624530) is 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile is Cc1cc(F)ccc1CCNc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile?
The InChIKey is OFDRJSDJPBCEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-12-10-15(18)3-2-13(12)7-9-21-16-4-5-17(20)14(11-16)6-8-19/h2-5,10-11,21H,6-7,9,20H2,1H3.
What are the key properties of 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile?
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile is sourced from PubChem (CID 102624530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).