5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride

C9H11ClN2O — CID 71756830

IUPAC5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
SMILESCOc1ccc(CN)cc1C#N.Cl
InChIInChI=1S/C9H10N2O.ClH/c1-12-9-3-2-7(5-10)4-8(9)6-11;/h2-4H,5,10H2,1H3;1H
InChIKeyCEKKMSZERYFFGS-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.45
Rot. Bonds2

About 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride

5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride (PubChem CID 71756830) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
PubChem CID71756830
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
SMILESCOc1ccc(CN)cc1C#N.Cl
InChIInChI=1S/C9H10N2O.ClH/c1-12-9-3-2-7(5-10)4-8(9)6-11;/h2-4H,5,10H2,1H3;1H
InChIKeyCEKKMSZERYFFGS-UHFFFAOYSA-N
XLogP1.45
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride?
The IUPAC name of 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride (CID 71756830) is 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride is COc1ccc(CN)cc1C#N.Cl.
What is the InChIKey of 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride?
The InChIKey is CEKKMSZERYFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.ClH/c1-12-9-3-2-7(5-10)4-8(9)6-11;/h2-4H,5,10H2,1H3;1H.
What are the key properties of 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride?
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride has a molecular weight of 198.65 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride is sourced from PubChem (CID 71756830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).