3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile

C16H13ClN2O2 — CID 123463255

IUPAC3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)cc(Oc2ccc(CN)cc2O)c1
InChIInChI=1S/C16H13ClN2O2/c17-13-6-11(2-1-5-18)7-14(9-13)21-16-4-3-12(10-19)8-15(16)20/h1-4,6-9,20H,10,19H2
InChIKeyRZRCAVZHZGCGHK-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.83
Rot. Bonds4

About 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile

3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile (PubChem CID 123463255) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile
PubChem CID123463255
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile
SMILESN#CC=Cc1cc(Cl)cc(Oc2ccc(CN)cc2O)c1
InChIInChI=1S/C16H13ClN2O2/c17-13-6-11(2-1-5-18)7-14(9-13)21-16-4-3-12(10-19)8-15(16)20/h1-4,6-9,20H,10,19H2
InChIKeyRZRCAVZHZGCGHK-UHFFFAOYSA-N
XLogP3.83
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile (CID 123463255) is 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile is N#CC=Cc1cc(Cl)cc(Oc2ccc(CN)cc2O)c1.
What is the InChIKey of 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile?
The InChIKey is RZRCAVZHZGCGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-13-6-11(2-1-5-18)7-14(9-13)21-16-4-3-12(10-19)8-15(16)20/h1-4,6-9,20H,10,19H2.
What are the key properties of 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile?
3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile has a molecular weight of 300.75 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)-2-hydroxyphenoxy]-5-chlorophenyl]prop-2-enenitrile is sourced from PubChem (CID 123463255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).