3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile

C15H22N2 — CID 116955178

IUPAC3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile
SMILESCNC(CC#N)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C15H22N2/c1-11-10-12(15(2,3)4)6-7-13(11)14(17-5)8-9-16/h6-7,10,14,17H,8H2,1-5H3
InChIKeySYVLFMPKFHBBRQ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.47
Rot. Bonds3

About 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile

3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile (PubChem CID 116955178) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile
PubChem CID116955178
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile
SMILESCNC(CC#N)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C15H22N2/c1-11-10-12(15(2,3)4)6-7-13(11)14(17-5)8-9-16/h6-7,10,14,17H,8H2,1-5H3
InChIKeySYVLFMPKFHBBRQ-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
CID 116956060
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
CID 116955091
1-(4-tert-butyl-2-methylphenyl)-1-(methylamino)propan-2-ol
CID 116859476
3-(2-fluorophenyl)-3-(methylamino)propanenitrile
CID 116955204
1-(4-tert-butyl-2-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948125
1-(5-tert-butyl-2-methylphenyl)-3-chloro-N-methylpropan-1-amine
CID 116952746
2-[2-(5-tert-butyl-2-methylphenyl)ethylamino]acetonitrile
CID 115131196
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile?
The IUPAC name of 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile (CID 116955178) is 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile.
What is the SMILES notation for 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile?
The canonical SMILES for 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile is CNC(CC#N)c1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile?
The InChIKey is SYVLFMPKFHBBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-11-10-12(15(2,3)4)6-7-13(11)14(17-5)8-9-16/h6-7,10,14,17H,8H2,1-5H3.
What are the key properties of 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile?
3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2-methylphenyl)-3-(methylamino)propanenitrile is sourced from PubChem (CID 116955178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).