5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile

C15H21ClN2 — CID 81353286

IUPAC5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
SMILESC[C@@H](NCCCC(C)(C)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-12(13-5-7-14(16)8-6-13)18-10-4-9-15(2,3)11-17/h5-8,12,18H,4,9-10H2,1-3H3/t12-/m1/s1
InChIKeyWUPAIZLUQWDSKY-GFCCVEGCSA-N
MW264.80 g/mol
LogP4.32
Rot. Bonds6

About 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile

5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile (PubChem CID 81353286) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
PubChem CID81353286
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
SMILESC[C@@H](NCCCC(C)(C)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-12(13-5-7-14(16)8-6-13)18-10-4-9-15(2,3)11-17/h5-8,12,18H,4,9-10H2,1-3H3/t12-/m1/s1
InChIKeyWUPAIZLUQWDSKY-GFCCVEGCSA-N
XLogP4.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.32
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-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
CID 65252952
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 66242621
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile (CID 81353286) is 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile is C[C@@H](NCCCC(C)(C)C#N)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile?
The InChIKey is WUPAIZLUQWDSKY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-12(13-5-7-14(16)8-6-13)18-10-4-9-15(2,3)11-17/h5-8,12,18H,4,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile?
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile has a molecular weight of 264.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 81353286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).