2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile

C17H26N2 — CID 106709869

IUPAC2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
SMILESCc1ccccc1CN(C)CCCCC(C)(C)C#N
InChIInChI=1S/C17H26N2/c1-15-9-5-6-10-16(15)13-19(4)12-8-7-11-17(2,3)14-18/h5-6,9-10H,7-8,11-13H2,1-4H3
InChIKeyHEBDQFPXQBRSHU-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.15
Rot. Bonds7

About 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile

2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile (PubChem CID 106709869) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
PubChem CID106709869
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
SMILESCc1ccccc1CN(C)CCCCC(C)(C)C#N
InChIInChI=1S/C17H26N2/c1-15-9-5-6-10-16(15)13-19(4)12-8-7-11-17(2,3)14-18/h5-6,9-10H,7-8,11-13H2,1-4H3
InChIKeyHEBDQFPXQBRSHU-UHFFFAOYSA-N
XLogP4.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile
CID 106709115
6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709872
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709895
6-[(2-aminophenyl)methyl-ethylamino]-2,2-dimethylhexanenitrile
CID 106712874
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
6-[2,2-dimethylpropyl(methyl)amino]-2,2-dimethylhexanenitrile
CID 106709964
6-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethylhexanenitrile
CID 106710028
N-ethyl-N'-methyl-N'-[(2-methylphenyl)methyl]propane-1,3-diamine
CID 61411427
N'-methyl-N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)butane-1,4-diamine
CID 62461881
N-methyl-N-[(2-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86829390
2,2-dimethyl-6-[methyl(2,2,2-trifluoroethyl)amino]hexanenitrile
CID 106709854
4-[(5-cyano-5-methylhexyl)-methylamino]butanoic acid
CID 106713187

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile (CID 106709869) is 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile is Cc1ccccc1CN(C)CCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile?
The InChIKey is HEBDQFPXQBRSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-15-9-5-6-10-16(15)13-19(4)12-8-7-11-17(2,3)14-18/h5-6,9-10H,7-8,11-13H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile?
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile has a molecular weight of 258.41 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile is sourced from PubChem (CID 106709869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).