2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile

C14H18F2N2 — CID 115254633

IUPAC2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCCc1ccc(F)cc1F
InChIInChI=1S/C14H18F2N2/c1-10(2)12(8-17)9-18-6-5-11-3-4-13(15)7-14(11)16/h3-4,7,10,12,18H,5-6,9H2,1-2H3
InChIKeyYHWLNRORDLTFCB-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.89
Rot. Bonds6

About 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile

2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254633) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
PubChem CID115254633
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCCc1ccc(F)cc1F
InChIInChI=1S/C14H18F2N2/c1-10(2)12(8-17)9-18-6-5-11-3-4-13(15)7-14(11)16/h3-4,7,10,12,18H,5-6,9H2,1-2H3
InChIKeyYHWLNRORDLTFCB-UHFFFAOYSA-N
XLogP2.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
CID 115231929
N'-[2-(2,4-difluorophenyl)ethyl]methanediamine
CID 115226055
4-(2,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 64664987
3,3,3-trifluoro-2-[[2-(4-fluoro-2-methylphenyl)ethylamino]methyl]propanenitrile
CID 103367404
N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
N-[(2,4-difluorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405469
1-[2-(2,4-difluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96659942
3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol
CID 115225126
N'-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442462
N-[2-(2,4-difluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 115663744
N-[2-(2,4-difluorophenyl)ethyl]-2,2-dimethylbutane-1,4-diamine
CID 115204562
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile (CID 115254633) is 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile is CC(C)C(C#N)CNCCc1ccc(F)cc1F.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile?
The InChIKey is YHWLNRORDLTFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c1-10(2)12(8-17)9-18-6-5-11-3-4-13(15)7-14(11)16/h3-4,7,10,12,18H,5-6,9H2,1-2H3.
What are the key properties of 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile?
2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile has a molecular weight of 252.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).