3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile

C15H22FN3 — CID 103188917

IUPAC3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1cc(C#N)ccc1F)C(C)CN(C)C
InChIInChI=1S/C15H22FN3/c1-5-19(12(2)10-18(3)4)11-14-8-13(9-17)6-7-15(14)16/h6-8,12H,5,10-11H2,1-4H3
InChIKeyVLVZTGPEXUURRH-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.47
Rot. Bonds6

About 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile

3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile (PubChem CID 103188917) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
PubChem CID103188917
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
SMILESCCN(Cc1cc(C#N)ccc1F)C(C)CN(C)C
InChIInChI=1S/C15H22FN3/c1-5-19(12(2)10-18(3)4)11-14-8-13(9-17)6-7-15(14)16/h6-8,12H,5,10-11H2,1-4H3
InChIKeyVLVZTGPEXUURRH-UHFFFAOYSA-N
XLogP2.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-5-fluorobenzonitrile
CID 103188929
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzonitrile
CID 54942990
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60945397
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorophenol
CID 107694130
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
CID 103188933
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-4-fluorobenzonitrile
CID 28568695

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile (CID 103188917) is 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile is CCN(Cc1cc(C#N)ccc1F)C(C)CN(C)C.
What is the InChIKey of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is VLVZTGPEXUURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-5-19(12(2)10-18(3)4)11-14-8-13(9-17)6-7-15(14)16/h6-8,12H,5,10-11H2,1-4H3.
What are the key properties of 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile?
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 263.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103188917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).