4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile

C17H24N2O — CID 164640829

IUPAC4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile
SMILESCC(C)[C@H](NCc1ccc(C#N)cc1)C1(CO)CCC1
InChIInChI=1S/C17H24N2O/c1-13(2)16(17(12-20)8-3-9-17)19-11-15-6-4-14(10-18)5-7-15/h4-7,13,16,19-20H,3,8-9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyZVDPOEZKHJUXJE-INIZCTEOSA-N
MW272.39 g/mol
LogP2.84
Rot. Bonds6

About 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile

4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile (PubChem CID 164640829) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile
PubChem CID164640829
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile
SMILESCC(C)[C@H](NCc1ccc(C#N)cc1)C1(CO)CCC1
InChIInChI=1S/C17H24N2O/c1-13(2)16(17(12-20)8-3-9-17)19-11-15-6-4-14(10-18)5-7-15/h4-7,13,16,19-20H,3,8-9,11-12H2,1-2H3/t16-/m0/s1
InChIKeyZVDPOEZKHJUXJE-INIZCTEOSA-N
XLogP2.84
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile (CID 164640829) is 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile is CC(C)[C@H](NCc1ccc(C#N)cc1)C1(CO)CCC1.
What is the InChIKey of 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile?
The InChIKey is ZVDPOEZKHJUXJE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(2)16(17(12-20)8-3-9-17)19-11-15-6-4-14(10-18)5-7-15/h4-7,13,16,19-20H,3,8-9,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile?
4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-[1-(hydroxymethyl)cyclobutyl]-2-methylpropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 164640829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).