4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile

C15H21FN2O — CID 54942311

IUPAC4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCC(C)N(CCOC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H21FN2O/c1-4-12(2)18(7-8-19-3)11-14-6-5-13(10-17)9-15(14)16/h5-6,9,12H,4,7-8,11H2,1-3H3
InChIKeyQNZRSYVSKIDMPX-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.94
Rot. Bonds7

About 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 54942311) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID54942311
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCC(C)N(CCOC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H21FN2O/c1-4-12(2)18(7-8-19-3)11-14-6-5-13(10-17)9-15(14)16/h5-6,9,12H,4,7-8,11H2,1-3H3
InChIKeyQNZRSYVSKIDMPX-UHFFFAOYSA-N
XLogP2.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 55004953
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 54948852
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[ethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 61447013
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
3-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 102815884
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile (CID 54942311) is 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile is CCC(C)N(CCOC)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is QNZRSYVSKIDMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-4-12(2)18(7-8-19-3)11-14-6-5-13(10-17)9-15(14)16/h5-6,9,12H,4,7-8,11H2,1-3H3.
What are the key properties of 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile?
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 54942311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).