3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile

C14H19FN2 — CID 103912046

IUPAC3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
SMILESCCN(Cc1cccc(C#N)c1F)CC(C)C
InChIInChI=1S/C14H19FN2/c1-4-17(9-11(2)3)10-13-7-5-6-12(8-16)14(13)15/h5-7,11H,4,9-10H2,1-3H3
InChIKeyMDUOSSGYVXGHKO-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.18
Rot. Bonds5

About 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile

3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 103912046) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID103912046
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
SMILESCCN(Cc1cccc(C#N)c1F)CC(C)C
InChIInChI=1S/C14H19FN2/c1-4-17(9-11(2)3)10-13-7-5-6-12(8-16)14(13)15/h5-7,11H,4,9-10H2,1-3H3
InChIKeyMDUOSSGYVXGHKO-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426085
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103912415
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
tert-butyl N-[2-[(3-cyano-2-fluorophenyl)methyl-ethylamino]ethyl]carbamate
CID 169245492
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
N-ethyl-N-[[2-(ethylaminomethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 62421624
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile (CID 103912046) is 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile is CCN(Cc1cccc(C#N)c1F)CC(C)C.
What is the InChIKey of 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is MDUOSSGYVXGHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-4-17(9-11(2)3)10-13-7-5-6-12(8-16)14(13)15/h5-7,11H,4,9-10H2,1-3H3.
What are the key properties of 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile?
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).