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

C15H22N2 — CID 55000681

IUPAC3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile
SMILESCc1cc(C#N)ccc1N(CC(C)C)C(C)C
InChIInChI=1S/C15H22N2/c1-11(2)10-17(12(3)4)15-7-6-14(9-16)8-13(15)5/h6-8,11-12H,10H2,1-5H3
InChIKeyHEKWUIMIJVQBQB-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.74
Rot. Bonds4

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

3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile (PubChem CID 55000681) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile
PubChem CID55000681
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile
SMILESCc1cc(C#N)ccc1N(CC(C)C)C(C)C
InChIInChI=1S/C15H22N2/c1-11(2)10-17(12(3)4)15-7-6-14(9-16)8-13(15)5/h6-8,11-12H,10H2,1-5H3
InChIKeyHEKWUIMIJVQBQB-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

2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
CID 54937911
4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 62303808
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
4-(2-aminopropyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63816026
2-chloro-6-[2-methylpropyl(propan-2-yl)amino]pyridine-4-carbonitrile
CID 83073442
4-cyano-N-ethyl-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 106997233
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
4-[cyclopropyl(methyl)amino]-3-methylbenzonitrile
CID 60928920
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675
4-methyl-3-N-(2-methylpropyl)-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590529

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile (CID 55000681) is 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile is Cc1cc(C#N)ccc1N(CC(C)C)C(C)C.
What is the InChIKey of 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
The InChIKey is HEKWUIMIJVQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11(2)10-17(12(3)4)15-7-6-14(9-16)8-13(15)5/h6-8,11-12H,10H2,1-5H3.
What are the key properties of 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile?
3-methyl-4-[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 3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 55000681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).