2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile

C16H24N2 — CID 106709115

IUPAC2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile
SMILESCc1ccccc1CNCCCCC(C)(C)C#N
InChIInChI=1S/C16H24N2/c1-14-8-4-5-9-15(14)12-18-11-7-6-10-16(2,3)13-17/h4-5,8-9,18H,6-7,10-12H2,1-3H3
InChIKeyOIURFNIUJHUPAT-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.80
Rot. Bonds7

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

2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile (PubChem CID 106709115) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile
PubChem CID106709115
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile
SMILESCc1ccccc1CNCCCCC(C)(C)C#N
InChIInChI=1S/C16H24N2/c1-14-8-4-5-9-15(14)12-18-11-7-6-10-16(2,3)13-17/h4-5,8-9,18H,6-7,10-12H2,1-3H3
InChIKeyOIURFNIUJHUPAT-UHFFFAOYSA-N
XLogP3.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.80
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

2,2-dimethyl-6-(naphthalen-1-ylmethylamino)hexanenitrile
CID 106709273
2,2-dimethyl-3-[(2-methylphenyl)methylamino]propanenitrile
CID 104587184
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
CID 106709869
6-(2-ethylanilino)-2,2-dimethylhexanenitrile
CID 106709014
5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
2,2-dimethyl-6-(2-phenylpropylamino)hexanenitrile
CID 106709585
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
6-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethylhexanenitrile
CID 106709426
7-methyl-N-[(2-methylphenyl)methyl]octan-1-amine
CID 28527730
3-[(2,3-dimethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587379

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile (CID 106709115) is 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile is Cc1ccccc1CNCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile?
The InChIKey is OIURFNIUJHUPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-14-8-4-5-9-15(14)12-18-11-7-6-10-16(2,3)13-17/h4-5,8-9,18H,6-7,10-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile?
2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(2-methylphenyl)methylamino]hexanenitrile is sourced from PubChem (CID 106709115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).