2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride

C9H11ClN2 — CID 162394423

IUPAC2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
SMILESCl.N#CCc1cccc(CN)c1
InChIInChI=1S/C9H10N2.ClH/c10-5-4-8-2-1-3-9(6-8)7-11;/h1-3,6H,4,7,11H2;1H
InChIKeyHEMULMACDGZBJB-UHFFFAOYSA-N
MW182.65 g/mol
LogP1.63
Rot. Bonds2

About 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride

2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride (PubChem CID 162394423) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
PubChem CID162394423
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
SMILESCl.N#CCc1cccc(CN)c1
InChIInChI=1S/C9H10N2.ClH/c10-5-4-8-2-1-3-9(6-8)7-11;/h1-3,6H,4,7,11H2;1H
InChIKeyHEMULMACDGZBJB-UHFFFAOYSA-N
XLogP1.63
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
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sodium phenylmethanamine
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2-[3-(aminomethyl)phenyl]ethanamine
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[3-(bromomethyl)phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride (CID 162394423) is 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride is Cl.N#CCc1cccc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride?
The InChIKey is HEMULMACDGZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.ClH/c10-5-4-8-2-1-3-9(6-8)7-11;/h1-3,6H,4,7,11H2;1H.
What are the key properties of 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride?
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride has a molecular weight of 182.65 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride is sourced from PubChem (CID 162394423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).