2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile

C15H23N3 — CID 54958837

IUPAC2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
SMILESCC(C)C(CN(C)C)NCc1ccccc1C#N
InChIInChI=1S/C15H23N3/c1-12(2)15(11-18(3)4)17-10-14-8-6-5-7-13(14)9-16/h5-8,12,15,17H,10-11H2,1-4H3
InChIKeyJYGWSDMGVXVAAJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.23
Rot. Bonds6

About 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile

2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile (PubChem CID 54958837) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
PubChem CID54958837
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
SMILESCC(C)C(CN(C)C)NCc1ccccc1C#N
InChIInChI=1S/C15H23N3/c1-12(2)15(11-18(3)4)17-10-14-8-6-5-7-13(14)9-16/h5-8,12,15,17H,10-11H2,1-4H3
InChIKeyJYGWSDMGVXVAAJ-UHFFFAOYSA-N
XLogP2.23
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-dimethylhydrazinyl)methyl]benzonitrile
CID 107936000
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
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1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine
CID 62340036
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
CID 66090461
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
CID 64538244
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
2-N-(1-benzofuran-3-ylmethyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 80701303
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
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2-[[[(1R)-1-cyclopentylethyl]amino]methyl]benzonitrile
CID 114017957

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile (CID 54958837) is 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile is CC(C)C(CN(C)C)NCc1ccccc1C#N.
What is the InChIKey of 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile?
The InChIKey is JYGWSDMGVXVAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-12(2)15(11-18(3)4)17-10-14-8-6-5-7-13(14)9-16/h5-8,12,15,17H,10-11H2,1-4H3.
What are the key properties of 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile?
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 54958837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).