3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile

C11H13FN2O — CID 115230729

IUPAC3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
SMILESCOc1ccc(N(C)CCC#N)cc1F
InChIInChI=1S/C11H13FN2O/c1-14(7-3-6-13)9-4-5-11(15-2)10(12)8-9/h4-5,8H,3,7H2,1-2H3
InChIKeyBZXFQKOLYOOVBG-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.18
Rot. Bonds4

About 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile

3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile (PubChem CID 115230729) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
PubChem CID115230729
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
SMILESCOc1ccc(N(C)CCC#N)cc1F
InChIInChI=1S/C11H13FN2O/c1-14(7-3-6-13)9-4-5-11(15-2)10(12)8-9/h4-5,8H,3,7H2,1-2H3
InChIKeyBZXFQKOLYOOVBG-UHFFFAOYSA-N
XLogP2.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.18
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

3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
CID 115230759
2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
CID 115254343
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201775
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
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
3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
CID 115231191
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
CID 115230323
N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598565
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
N-[4-(aminomethyl)phenyl]-3-fluoro-4-methoxy-N-methylaniline
CID 117041608

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile?
The IUPAC name of 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile (CID 115230729) is 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile.
What is the SMILES notation for 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile?
The canonical SMILES for 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile is COc1ccc(N(C)CCC#N)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile?
The InChIKey is BZXFQKOLYOOVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-14(7-3-6-13)9-4-5-11(15-2)10(12)8-9/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile?
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile has a molecular weight of 208.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile is sourced from PubChem (CID 115230729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).