2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile

C15H21FN2 — CID 115254547

IUPAC2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCc1cc(CN(C)CC(C#N)C(C)C)ccc1F
InChIInChI=1S/C15H21FN2/c1-11(2)14(8-17)10-18(4)9-13-5-6-15(16)12(3)7-13/h5-7,11,14H,9-10H2,1-4H3
InChIKeyONJONYBOPAJECC-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.36
Rot. Bonds5

About 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile

2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254547) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254547
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCc1cc(CN(C)CC(C#N)C(C)C)ccc1F
InChIInChI=1S/C15H21FN2/c1-11(2)14(8-17)10-18(4)9-13-5-6-15(16)12(3)7-13/h5-7,11,14H,9-10H2,1-4H3
InChIKeyONJONYBOPAJECC-UHFFFAOYSA-N
XLogP3.36
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254550
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254681
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038442
3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
CID 115254569
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
2-(aminomethyl)-N-[(4-fluoro-3-methylphenyl)methyl]-N,3-dimethylbutanamide
CID 115187558
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile (CID 115254547) is 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile is Cc1cc(CN(C)CC(C#N)C(C)C)ccc1F.
What is the InChIKey of 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is ONJONYBOPAJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-11(2)14(8-17)10-18(4)9-13-5-6-15(16)12(3)7-13/h5-7,11,14H,9-10H2,1-4H3.
What are the key properties of 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 248.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).