2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile

C19H21NO — CID 129394344

IUPAC2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@H](c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C19H21NO/c1-19(2,3)18(14-8-6-5-7-9-14)17-12-16(21-4)11-10-15(17)13-20/h5-12,18H,1-4H3/t18-/m0/s1
InChIKeyKWYHNBYANRNCBU-SFHVURJKSA-N
MW279.38 g/mol
LogP4.74
Rot. Bonds3

About 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile

2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile (PubChem CID 129394344) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile
PubChem CID129394344
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c([C@H](c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C19H21NO/c1-19(2,3)18(14-8-6-5-7-9-14)17-12-16(21-4)11-10-15(17)13-20/h5-12,18H,1-4H3/t18-/m0/s1
InChIKeyKWYHNBYANRNCBU-SFHVURJKSA-N
XLogP4.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile (CID 129394344) is 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile is COc1ccc(C#N)c([C@H](c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile?
The InChIKey is KWYHNBYANRNCBU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO/c1-19(2,3)18(14-8-6-5-7-9-14)17-12-16(21-4)11-10-15(17)13-20/h5-12,18H,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile?
2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile has a molecular weight of 279.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile is sourced from PubChem (CID 129394344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).