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

C15H22N2 — CID 62303808

IUPAC4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
SMILESCc1ccc(C#N)c(N(CC(C)C)C(C)C)c1
InChIInChI=1S/C15H22N2/c1-11(2)10-17(12(3)4)15-8-13(5)6-7-14(15)9-16/h6-8,11-12H,10H2,1-5H3
InChIKeyTZQPSSTWLLVESJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.74
Rot. Bonds4

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

4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile (PubChem CID 62303808) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
PubChem CID62303808
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
SMILESCc1ccc(C#N)c(N(CC(C)C)C(C)C)c1
InChIInChI=1S/C15H22N2/c1-11(2)10-17(12(3)4)15-8-13(5)6-7-14(15)9-16/h6-8,11-12H,10H2,1-5H3
InChIKeyTZQPSSTWLLVESJ-UHFFFAOYSA-N
XLogP3.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62302137
ethyl 2-(2-cyano-5-methyl-N-propan-2-ylanilino)acetate
CID 62308708
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 107927024
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 55000681
4-methyl-2-[methyl(pentan-2-yl)amino]benzonitrile
CID 62302957
N'-hydroxy-4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 76938828
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-4-methylbenzonitrile
CID 107479568
2-chloro-6-[2-methylpropyl(propan-2-yl)amino]pyridine-4-carbonitrile
CID 83073442
2-(N-ethyl-4-methylanilino)-4-methylbenzonitrile
CID 63512162
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile (CID 62303808) is 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile is Cc1ccc(C#N)c(N(CC(C)C)C(C)C)c1.
What is the InChIKey of 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
The InChIKey is TZQPSSTWLLVESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11(2)10-17(12(3)4)15-8-13(5)6-7-14(15)9-16/h6-8,11-12H,10H2,1-5H3.
What are the key properties of 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 62303808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).