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

C16H24N2 — CID 115232107

IUPAC4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
SMILESCc1ccc(C(C)(C)CNCCCC#N)cc1C
InChIInChI=1S/C16H24N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-5-9-17/h7-8,11,18H,5-6,10,12H2,1-4H3
InChIKeyMCBYBSMZFJHMFA-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.47
Rot. Bonds6

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

4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile (PubChem CID 115232107) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
PubChem CID115232107
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile
SMILESCc1ccc(C(C)(C)CNCCCC#N)cc1C
InChIInChI=1S/C16H24N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-5-9-17/h7-8,11,18H,5-6,10,12H2,1-4H3
InChIKeyMCBYBSMZFJHMFA-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.47
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

4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanenitrile
CID 115232104
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]-N-methylpropane-1,3-diamine
CID 115198160
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231328
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
1-N-[2-(3,4-dimethylphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115200923
3-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]propanenitrile
CID 115231351

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile?
The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile (CID 115232107) is 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile.
What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile?
The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile is Cc1ccc(C(C)(C)CNCCCC#N)cc1C.
What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile?
The InChIKey is MCBYBSMZFJHMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-13-7-8-15(11-14(13)2)16(3,4)12-18-10-6-5-9-17/h7-8,11,18H,5-6,10,12H2,1-4H3.
What are the key properties of 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile?
4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethylphenyl)-2-methylpropyl]amino]butanenitrile is sourced from PubChem (CID 115232107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).