(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile

C15H22N2 — CID 94161296

IUPAC(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile
SMILESCC(C)c1ccc([C@H](C)NC[C@H](C)C#N)cc1
InChIInChI=1S/C15H22N2/c1-11(2)14-5-7-15(8-6-14)13(4)17-10-12(3)9-16/h5-8,11-13,17H,10H2,1-4H3/t12-,13+/m1/s1
InChIKeyJDXICCZKTHPKAI-OLZOCXBDSA-N
MW230.35 g/mol
LogP3.62
Rot. Bonds5

About (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile

(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile (PubChem CID 94161296) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile.

Molecular Properties

Compound Name(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile
PubChem CID94161296
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile
SMILESCC(C)c1ccc([C@H](C)NC[C@H](C)C#N)cc1
InChIInChI=1S/C15H22N2/c1-11(2)14-5-7-15(8-6-14)13(4)17-10-12(3)9-16/h5-8,11-13,17H,10H2,1-4H3/t12-,13+/m1/s1
InChIKeyJDXICCZKTHPKAI-OLZOCXBDSA-N
XLogP3.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethylamino]propanenitrile
CID 60647965
2-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 62647085
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 83076076
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
3-[1-(9H-fluoren-2-yl)ethylamino]-2-methylpropanenitrile
CID 62645655
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
2-methyl-3-[1-(2-methylphenyl)ethylamino]propanenitrile
CID 60647997
3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
CID 62647103
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
CID 82773340
1-phenyl-2-[1-(4-propan-2-ylphenyl)ethylamino]ethanol
CID 43388825
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile?
The IUPAC name of (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile (CID 94161296) is (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile.
What is the SMILES notation for (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile?
The canonical SMILES for (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile is CC(C)c1ccc([C@H](C)NC[C@H](C)C#N)cc1.
What is the InChIKey of (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile?
The InChIKey is JDXICCZKTHPKAI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22N2/c1-11(2)14-5-7-15(8-6-14)13(4)17-10-12(3)9-16/h5-8,11-13,17H,10H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile?
(2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile has a molecular weight of 230.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]propanenitrile is sourced from PubChem (CID 94161296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).