4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile

C14H18N2O — CID 113498685

IUPAC4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
SMILESC=C(C)CN(C)c1cc(C#N)ccc1[C@@H](C)O
InChIInChI=1S/C14H18N2O/c1-10(2)9-16(4)14-7-12(8-15)5-6-13(14)11(3)17/h5-7,11,17H,1,9H2,2-4H3/t11-/m1/s1
InChIKeyQJCRHPOVQUMXIS-LLVKDONJSA-N
MW230.31 g/mol
LogP2.62
Rot. Bonds4

About 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile

4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile (PubChem CID 113498685) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
PubChem CID113498685
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
SMILESC=C(C)CN(C)c1cc(C#N)ccc1[C@@H](C)O
InChIInChI=1S/C14H18N2O/c1-10(2)9-16(4)14-7-12(8-15)5-6-13(14)11(3)17/h5-7,11,17H,1,9H2,2-4H3/t11-/m1/s1
InChIKeyQJCRHPOVQUMXIS-LLVKDONJSA-N
XLogP2.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[5-fluoro-4-methyl-2-[methyl(2-methylprop-2-enyl)amino]phenyl]ethanol
CID 113498682
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 62981699
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile (CID 113498685) is 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile is C=C(C)CN(C)c1cc(C#N)ccc1[C@@H](C)O.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
The InChIKey is QJCRHPOVQUMXIS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)9-16(4)14-7-12(8-15)5-6-13(14)11(3)17/h5-7,11,17H,1,9H2,2-4H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile is sourced from PubChem (CID 113498685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).