3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile

C17H24N2O2 — CID 167743049

IUPAC3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile
SMILESCC(C)C(O)CNC1(c2cccc(C#N)c2)CCOCC1
InChIInChI=1S/C17H24N2O2/c1-13(2)16(20)12-19-17(6-8-21-9-7-17)15-5-3-4-14(10-15)11-18/h3-5,10,13,16,19-20H,6-9,12H2,1-2H3
InChIKeyFYRUXQBCIICKDZ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.17
Rot. Bonds5

About 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile

3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile (PubChem CID 167743049) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile
PubChem CID167743049
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile
SMILESCC(C)C(O)CNC1(c2cccc(C#N)c2)CCOCC1
InChIInChI=1S/C17H24N2O2/c1-13(2)16(20)12-19-17(6-8-21-9-7-17)15-5-3-4-14(10-15)11-18/h3-5,10,13,16,19-20H,6-9,12H2,1-2H3
InChIKeyFYRUXQBCIICKDZ-UHFFFAOYSA-N
XLogP2.17
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid
CID 154788901
1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea
CID 154801290
N-[4-(3-cyanophenyl)oxan-4-yl]-2-(ethylamino)-1,3-thiazole-5-carboxamide
CID 126824836
4-(3-bromophenyl)-N-(3-methoxy-2-methylpropyl)oxan-4-amine
CID 86804392
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
3-[1-(1-aminoethyl)cyclopropyl]benzonitrile
CID 117280517
4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 21062895
N-[1-(3-cyanophenyl)cyclopropyl]oxirane-2-carboxamide
CID 154880376
N-[[(2R)-2-(3-cyanophenyl)oxetan-2-yl]methyl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172583580
N-[1-(3-cyanophenyl)cyclopropyl]-2-(3-methylazetidin-1-yl)propanamide
CID 122153638
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile?
The IUPAC name of 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile (CID 167743049) is 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile?
The canonical SMILES for 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile is CC(C)C(O)CNC1(c2cccc(C#N)c2)CCOCC1.
What is the InChIKey of 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile?
The InChIKey is FYRUXQBCIICKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)16(20)12-19-17(6-8-21-9-7-17)15-5-3-4-14(10-15)11-18/h3-5,10,13,16,19-20H,6-9,12H2,1-2H3.
What are the key properties of 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile?
3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile is sourced from PubChem (CID 167743049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).