3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile

C15H22N2 — CID 115231327

IUPAC3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCc1ccc(C(C)(C)CNCCC#N)c(C)c1
InChIInChI=1S/C15H22N2/c1-12-6-7-14(13(2)10-12)15(3,4)11-17-9-5-8-16/h6-7,10,17H,5,9,11H2,1-4H3
InChIKeyKBYVKTFNNDXJQD-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.08
Rot. Bonds5

About 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile

3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile (PubChem CID 115231327) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
PubChem CID115231327
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
SMILESCc1ccc(C(C)(C)CNCCC#N)c(C)c1
InChIInChI=1S/C15H22N2/c1-12-6-7-14(13(2)10-12)15(3,4)11-17-9-5-8-16/h6-7,10,17H,5,9,11H2,1-4H3
InChIKeyKBYVKTFNNDXJQD-UHFFFAOYSA-N
XLogP3.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]propanamide
CID 115174062
2-(2,4-dimethylphenyl)-N-(methoxymethyl)-2-methylpropan-1-amine
CID 115259147
2-cyano-N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115173418
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232107
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
[2-(2,4-dimethylphenyl)-2-methylpropyl]carbamic acid
CID 115171380
3-[[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]methyl]cyclobutan-1-amine
CID 115214414
N'-[2-(2,5-dimethylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227446
N-(bromomethyl)-2-(2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262506
N-[2-(2,4-dimethylphenyl)-2-methylpropyl]acetamide
CID 115191406

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
The IUPAC name of 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile (CID 115231327) is 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile.
What is the SMILES notation for 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
The canonical SMILES for 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile is Cc1ccc(C(C)(C)CNCCC#N)c(C)c1.
What is the InChIKey of 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
The InChIKey is KBYVKTFNNDXJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12-6-7-14(13(2)10-12)15(3,4)11-17-9-5-8-16/h6-7,10,17H,5,9,11H2,1-4H3.
What are the key properties of 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile?
3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethylphenyl)-2-methylpropyl]amino]propanenitrile is sourced from PubChem (CID 115231327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).