2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile

C13H18N2 — CID 58298501

IUPAC2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)ccc1[C@H](C)N
InChIInChI=1S/C13H18N2/c1-9-7-11(13(3,4)8-14)5-6-12(9)10(2)15/h5-7,10H,15H2,1-4H3/t10-/m0/s1
InChIKeyVIZAHHMTADLEPC-JTQLQIEISA-N
MW202.30 g/mol
LogP2.82
Rot. Bonds2

About 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile

2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile (PubChem CID 58298501) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
PubChem CID58298501
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)ccc1[C@H](C)N
InChIInChI=1S/C13H18N2/c1-9-7-11(13(3,4)8-14)5-6-12(9)10(2)15/h5-7,10H,15H2,1-4H3/t10-/m0/s1
InChIKeyVIZAHHMTADLEPC-JTQLQIEISA-N
XLogP2.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile (CID 58298501) is 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile is Cc1cc(C(C)(C)C#N)ccc1[C@H](C)N.
What is the InChIKey of 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile?
The InChIKey is VIZAHHMTADLEPC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2/c1-9-7-11(13(3,4)8-14)5-6-12(9)10(2)15/h5-7,10H,15H2,1-4H3/t10-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile?
2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58298501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).