2-benzyl-3-methylbutanenitrile;N-methylmethanamine

C14H22N2 — CID 21389679

IUPAC2-benzyl-3-methylbutanenitrile;N-methylmethanamine
SMILESCC(C)C(C#N)Cc1ccccc1.CNC
InChIInChI=1S/C12H15N.C2H7N/c1-10(2)12(9-13)8-11-6-4-3-5-7-11;1-3-2/h3-7,10,12H,8H2,1-2H3;3H,1-2H3
InChIKeyFOGYHBQJCCJTHO-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.86
Rot. Bonds3

About 2-benzyl-3-methylbutanenitrile;N-methylmethanamine

2-benzyl-3-methylbutanenitrile;N-methylmethanamine (PubChem CID 21389679) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-benzyl-3-methylbutanenitrile;N-methylmethanamine.

Molecular Properties

Compound Name2-benzyl-3-methylbutanenitrile;N-methylmethanamine
PubChem CID21389679
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name2-benzyl-3-methylbutanenitrile;N-methylmethanamine
SMILESCC(C)C(C#N)Cc1ccccc1.CNC
InChIInChI=1S/C12H15N.C2H7N/c1-10(2)12(9-13)8-11-6-4-3-5-7-11;1-3-2/h3-7,10,12H,8H2,1-2H3;3H,1-2H3
InChIKeyFOGYHBQJCCJTHO-UHFFFAOYSA-N
XLogP2.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
3-anilino-2-benzyl-3-phenylpropanenitrile
CID 602695
2-[(dibenzylamino)methyl]-3-methylbutanenitrile
CID 131059101
(2R,3R)-2-benzyl-4-hydroxy-3-phenylbutanenitrile
CID 11288187
N-methyl-1-phenylpropan-2-amine
CID 118309477
N,2,3-trimethyl-4-phenylbutan-1-amine
CID 81016315
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
3-phenyl-2-[[(1S)-1-phenylethyl]amino]propanenitrile
CID 11265207
3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanenitrile
CID 11747074
3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
CID 116931700
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methylbutanenitrile;N-methylmethanamine?
The IUPAC name of 2-benzyl-3-methylbutanenitrile;N-methylmethanamine (CID 21389679) is 2-benzyl-3-methylbutanenitrile;N-methylmethanamine.
What is the SMILES notation for 2-benzyl-3-methylbutanenitrile;N-methylmethanamine?
The canonical SMILES for 2-benzyl-3-methylbutanenitrile;N-methylmethanamine is CC(C)C(C#N)Cc1ccccc1.CNC.
What is the InChIKey of 2-benzyl-3-methylbutanenitrile;N-methylmethanamine?
The InChIKey is FOGYHBQJCCJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C2H7N/c1-10(2)12(9-13)8-11-6-4-3-5-7-11;1-3-2/h3-7,10,12H,8H2,1-2H3;3H,1-2H3.
What are the key properties of 2-benzyl-3-methylbutanenitrile;N-methylmethanamine?
2-benzyl-3-methylbutanenitrile;N-methylmethanamine has a molecular weight of 218.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methylbutanenitrile;N-methylmethanamine is sourced from PubChem (CID 21389679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).