3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile

C14H17ClN2O2 — CID 63223349

IUPAC3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
SMILESCC(=O)c1cc(Cl)cc(CN(C)C(C)CC#N)c1O
InChIInChI=1S/C14H17ClN2O2/c1-9(4-5-16)17(3)8-11-6-12(15)7-13(10(2)18)14(11)19/h6-7,9,19H,4,8H2,1-3H3
InChIKeyVFMJUFGBRRAPPI-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.98
Rot. Bonds5

About 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile

3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile (PubChem CID 63223349) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
PubChem CID63223349
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
SMILESCC(=O)c1cc(Cl)cc(CN(C)C(C)CC#N)c1O
InChIInChI=1S/C14H17ClN2O2/c1-9(4-5-16)17(3)8-11-6-12(15)7-13(10(2)18)14(11)19/h6-7,9,19H,4,8H2,1-3H3
InChIKeyVFMJUFGBRRAPPI-UHFFFAOYSA-N
XLogP2.98
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile (CID 63223349) is 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile is CC(=O)c1cc(Cl)cc(CN(C)C(C)CC#N)c1O.
What is the InChIKey of 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
The InChIKey is VFMJUFGBRRAPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9(4-5-16)17(3)8-11-6-12(15)7-13(10(2)18)14(11)19/h6-7,9,19H,4,8H2,1-3H3.
What are the key properties of 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile?
3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile has a molecular weight of 280.75 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 63223349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).