2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile

C12H16N2 — CID 58298494

IUPAC2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
SMILESC[C@@H](N)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C12H16N2/c1-9(14)10-4-6-11(7-5-10)12(2,3)8-13/h4-7,9H,14H2,1-3H3/t9-/m1/s1
InChIKeyXAWKCMGGZBPCCU-SECBINFHSA-N
MW188.27 g/mol
LogP2.51
Rot. Bonds2

About 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile

2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile (PubChem CID 58298494) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
PubChem CID58298494
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
SMILESC[C@@H](N)c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C12H16N2/c1-9(14)10-4-6-11(7-5-10)12(2,3)8-13/h4-7,9H,14H2,1-3H3/t9-/m1/s1
InChIKeyXAWKCMGGZBPCCU-SECBINFHSA-N
XLogP2.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
CID 58298501
2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile
CID 160546539
4-(1-aminoethyl)benzonitrile
CID 11544790
2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile
CID 54073223
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
CID 175009338
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile
CID 102868301
2-[4-(4-fluorophenyl)phenyl]-2-methylpropanenitrile
CID 82084297
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
N-[1-[4-(2-cyanopropan-2-yl)phenyl]ethyl]butane-1-sulfinamide
CID 90812349
2-[4-[4-(2-cyanopropan-2-yl)phenyl]phenyl]-2-methylpropanamide
CID 121494417
(2S)-2-amino-N-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpentanamide
CID 61172106

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile (CID 58298494) is 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile is C[C@@H](N)c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile?
The InChIKey is XAWKCMGGZBPCCU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(14)10-4-6-11(7-5-10)12(2,3)8-13/h4-7,9H,14H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile?
2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58298494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).