2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile

C14H19FN2O — CID 115254343

IUPAC2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(N(C)CC(C#N)C(C)C)cc1F
InChIInChI=1S/C14H19FN2O/c1-10(2)11(8-16)9-17(3)12-5-6-14(18-4)13(15)7-12/h5-7,10-11H,9H2,1-4H3
InChIKeyRYKYUZWXICBLHD-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile

2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile (PubChem CID 115254343) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
PubChem CID115254343
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
SMILESCOc1ccc(N(C)CC(C#N)C(C)C)cc1F
InChIInChI=1S/C14H19FN2O/c1-10(2)11(8-16)9-17(3)12-5-6-14(18-4)13(15)7-12/h5-7,10-11H,9H2,1-4H3
InChIKeyRYKYUZWXICBLHD-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
CID 115253656
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
CID 115122927
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203044
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
2-[(2-methoxy-N,4,6-trimethylanilino)methyl]-3-methylbutanenitrile
CID 115254389
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201775
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
3-methyl-2-[[methyl(pyridin-3-yl)amino]methyl]butanenitrile
CID 115254409
N-[4-(aminomethyl)phenyl]-3-fluoro-4-methoxy-N-methylaniline
CID 117041608

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile (CID 115254343) is 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile is COc1ccc(N(C)CC(C#N)C(C)C)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile?
The InChIKey is RYKYUZWXICBLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10(2)11(8-16)9-17(3)12-5-6-14(18-4)13(15)7-12/h5-7,10-11H,9H2,1-4H3.
What are the key properties of 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile?
2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile has a molecular weight of 250.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).