(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile

C15H21NO — CID 73332993

IUPAC(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile
SMILESCC(C)C[C@H](C#N)CCOCc1ccccc1
InChIInChI=1S/C15H21NO/c1-13(2)10-15(11-16)8-9-17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-10,12H2,1-2H3/t15-/m1/s1
InChIKeyREXFWFAPULKXBI-OAHLLOKOSA-N
MW231.34 g/mol
LogP3.78
Rot. Bonds7

About (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile

(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile (PubChem CID 73332993) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile
PubChem CID73332993
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile
SMILESCC(C)C[C@H](C#N)CCOCc1ccccc1
InChIInChI=1S/C15H21NO/c1-13(2)10-15(11-16)8-9-17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-10,12H2,1-2H3/t15-/m1/s1
InChIKeyREXFWFAPULKXBI-OAHLLOKOSA-N
XLogP3.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile?
The IUPAC name of (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile (CID 73332993) is (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile.
What is the SMILES notation for (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile?
The canonical SMILES for (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile is CC(C)C[C@H](C#N)CCOCc1ccccc1.
What is the InChIKey of (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile?
The InChIKey is REXFWFAPULKXBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21NO/c1-13(2)10-15(11-16)8-9-17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile?
(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile is sourced from PubChem (CID 73332993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).