3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile

C14H20N2 — CID 43274509

IUPAC3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
SMILESCCC(C)N(CC)Cc1cccc(C#N)c1
InChIInChI=1S/C14H20N2/c1-4-12(3)16(5-2)11-14-8-6-7-13(9-14)10-15/h6-9,12H,4-5,11H2,1-3H3
InChIKeyROGLUHOEVYHNMF-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.18
Rot. Bonds5

About 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile

3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile (PubChem CID 43274509) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
PubChem CID43274509
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
SMILESCCC(C)N(CC)Cc1cccc(C#N)c1
InChIInChI=1S/C14H20N2/c1-4-12(3)16(5-2)11-14-8-6-7-13(9-14)10-15/h6-9,12H,4-5,11H2,1-3H3
InChIKeyROGLUHOEVYHNMF-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
3-(2-methylbutyl)benzonitrile
CID 56618618
N-ethyl-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]butan-2-amine
CID 62421643
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile (CID 43274509) is 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile is CCC(C)N(CC)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile?
The InChIKey is ROGLUHOEVYHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-4-12(3)16(5-2)11-14-8-6-7-13(9-14)10-15/h6-9,12H,4-5,11H2,1-3H3.
What are the key properties of 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile?
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 43274509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).