4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride

C12H15ClN2O — CID 135281659

IUPAC4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride
SMILESC=CCOCc1cc(C#N)ccc1CN.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-2-5-15-9-12-6-10(7-13)3-4-11(12)8-14;/h2-4,6H,1,5,8-9,14H2;1H
InChIKeyJYFAHELYYHWUPC-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.14
Rot. Bonds5

About 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride

4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride (PubChem CID 135281659) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride
PubChem CID135281659
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride
SMILESC=CCOCc1cc(C#N)ccc1CN.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-2-5-15-9-12-6-10(7-13)3-4-11(12)8-14;/h2-4,6H,1,5,8-9,14H2;1H
InChIKeyJYFAHELYYHWUPC-UHFFFAOYSA-N
XLogP2.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride (CID 135281659) is 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride is C=CCOCc1cc(C#N)ccc1CN.Cl.
What is the InChIKey of 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride?
The InChIKey is JYFAHELYYHWUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.ClH/c1-2-5-15-9-12-6-10(7-13)3-4-11(12)8-14;/h2-4,6H,1,5,8-9,14H2;1H.
What are the key properties of 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride?
4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride has a molecular weight of 238.72 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(prop-2-enoxymethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 135281659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).