2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide

C12H22N2O — CID 118600663

IUPAC2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide
SMILESCC(C)[C@H](C)C(C)(C)CNC(=O)CC#N
InChIInChI=1S/C12H22N2O/c1-9(2)10(3)12(4,5)8-14-11(15)6-7-13/h9-10H,6,8H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyBBTNIIUMRCRDHP-JTQLQIEISA-N
MW210.32 g/mol
LogP2.33
Rot. Bonds5

About 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide

2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide (PubChem CID 118600663) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide
PubChem CID118600663
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide
SMILESCC(C)[C@H](C)C(C)(C)CNC(=O)CC#N
InChIInChI=1S/C12H22N2O/c1-9(2)10(3)12(4,5)8-14-11(15)6-7-13/h9-10H,6,8H2,1-5H3,(H,14,15)/t10-/m0/s1
InChIKeyBBTNIIUMRCRDHP-JTQLQIEISA-N
XLogP2.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide?
The IUPAC name of 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide (CID 118600663) is 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide.
What is the SMILES notation for 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide?
The canonical SMILES for 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide is CC(C)[C@H](C)C(C)(C)CNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide?
The InChIKey is BBTNIIUMRCRDHP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O/c1-9(2)10(3)12(4,5)8-14-11(15)6-7-13/h9-10H,6,8H2,1-5H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide?
2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide has a molecular weight of 210.32 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3S)-2,2,3,4-tetramethylpentyl]acetamide is sourced from PubChem (CID 118600663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).