6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile

C16H23ClN2 — CID 106709482

IUPAC6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
SMILESC[C@@H](NCCCCC(C)(C)C#N)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-13(14-7-6-8-15(17)11-14)19-10-5-4-9-16(2,3)12-18/h6-8,11,13,19H,4-5,9-10H2,1-3H3/t13-/m1/s1
InChIKeyUITHZWKPJIKZIX-CYBMUJFWSA-N
MW278.83 g/mol
LogP4.71
Rot. Bonds7

About 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile

6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile (PubChem CID 106709482) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
PubChem CID106709482
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
SMILESC[C@@H](NCCCCC(C)(C)C#N)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2/c1-13(14-7-6-8-15(17)11-14)19-10-5-4-9-16(2,3)12-18/h6-8,11,13,19H,4-5,9-10H2,1-3H3/t13-/m1/s1
InChIKeyUITHZWKPJIKZIX-CYBMUJFWSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.71
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

6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile (CID 106709482) is 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile is C[C@@H](NCCCCC(C)(C)C#N)c1cccc(Cl)c1.
What is the InChIKey of 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
The InChIKey is UITHZWKPJIKZIX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-13(14-7-6-8-15(17)11-14)19-10-5-4-9-16(2,3)12-18/h6-8,11,13,19H,4-5,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile?
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile has a molecular weight of 278.83 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).