6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile

C16H23ClN2 — CID 106709872

IUPAC6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile
SMILESCN(CCCCC(C)(C)C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-16(2,13-18)9-4-5-10-19(3)12-14-7-6-8-15(17)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3
InChIKeyXPDBMAALRKNXGE-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.49
Rot. Bonds7

About 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile

6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile (PubChem CID 106709872) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile
PubChem CID106709872
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile
SMILESCN(CCCCC(C)(C)C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-16(2,13-18)9-4-5-10-19(3)12-14-7-6-8-15(17)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3
InChIKeyXPDBMAALRKNXGE-UHFFFAOYSA-N
XLogP4.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.49
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

6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
N'-[(3-chlorophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 62428888
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809
N'-[(3-chlorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 65247254
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
CID 106709895
5-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063573
2,2-dimethyl-6-[methyl-[(2-methylphenyl)methyl]amino]hexanenitrile
CID 106709869
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
1-[3-[[(3-chlorophenyl)methyl-methylamino]methyl]phenyl]-N-methylmethanamine
CID 62431544
6-(3-fluoro-N-methylanilino)-2,2-dimethylhexanenitrile
CID 106709977
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696496
N-[(3-chlorophenyl)methyl]-N-methyl-3-pyrrolidin-2-ylpropan-1-amine
CID 62480473

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile (CID 106709872) is 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile is CN(CCCCC(C)(C)C#N)Cc1cccc(Cl)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile?
The InChIKey is XPDBMAALRKNXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-16(2,13-18)9-4-5-10-19(3)12-14-7-6-8-15(17)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3.
What are the key properties of 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile?
6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile has a molecular weight of 278.83 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).