3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile

C13H18N2 — CID 114480950

IUPAC3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C(C)C
InChIInChI=1S/C13H18N2/c1-10(2)15(4)9-13-6-5-12(8-14)7-11(13)3/h5-7,10H,9H2,1-4H3
InChIKeyKTUNRZWMDNQOGK-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.71
Rot. Bonds3

About 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile

3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile (PubChem CID 114480950) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
PubChem CID114480950
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C(C)C
InChIInChI=1S/C13H18N2/c1-10(2)15(4)9-13-6-5-12(8-14)7-11(13)3/h5-7,10H,9H2,1-4H3
InChIKeyKTUNRZWMDNQOGK-UHFFFAOYSA-N
XLogP2.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
CID 114484253
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-methylbenzonitrile
CID 114481121
4-[[cyanomethyl(ethyl)amino]methyl]-3-methylbenzonitrile
CID 114480910
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481147

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile (CID 114480950) is 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile is Cc1cc(C#N)ccc1CN(C)C(C)C.
What is the InChIKey of 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
The InChIKey is KTUNRZWMDNQOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(2)15(4)9-13-6-5-12(8-14)7-11(13)3/h5-7,10H,9H2,1-4H3.
What are the key properties of 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile?
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 114480950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).