2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile

C14H20N2 — CID 65252952

IUPAC2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
SMILESC[C@H](NCCC(C)(C)C#N)c1ccccc1
InChIInChI=1S/C14H20N2/c1-12(13-7-5-4-6-8-13)16-10-9-14(2,3)11-15/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXVXIGVXQFPRHKB-LBPRGKRZSA-N
MW216.33 g/mol
LogP3.28
Rot. Bonds5

About 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile

2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile (PubChem CID 65252952) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
PubChem CID65252952
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile
SMILESC[C@H](NCCC(C)(C)C#N)c1ccccc1
InChIInChI=1S/C14H20N2/c1-12(13-7-5-4-6-8-13)16-10-9-14(2,3)11-15/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXVXIGVXQFPRHKB-LBPRGKRZSA-N
XLogP3.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
4-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 66242621
5-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,2-dimethylpentanenitrile
CID 81353286
2-methyl-4-[[(1S)-1-phenylethyl]amino]butan-2-ol
CID 10889092
6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709482
2,2-dimethyl-5-[1-(4-methylphenyl)ethylamino]pentanenitrile
CID 65254256
2,2-dimethyl-5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410476
methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
CID 65248418
2,2-dimethyl-6-(1-pyridin-4-ylethylamino)hexanenitrile
CID 106709081
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile (CID 65252952) is 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile is C[C@H](NCCC(C)(C)C#N)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile?
The InChIKey is XVXIGVXQFPRHKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2/c1-12(13-7-5-4-6-8-13)16-10-9-14(2,3)11-15/h4-8,12,16H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile?
2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile has a molecular weight of 216.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanenitrile is sourced from PubChem (CID 65252952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).