2-(aminomethyl)-3-methylbutanoic acid;hydrochloride

C6H14ClNO2 — CID 53397916

IUPAC2-(aminomethyl)-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(CN)C(=O)O.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-4(2)5(3-7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H
InChIKeyVTSGJSAOJMRTGB-UHFFFAOYSA-N
MW167.64 g/mol
LogP0.72
Rot. Bonds3

About 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride

2-(aminomethyl)-3-methylbutanoic acid;hydrochloride (PubChem CID 53397916) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-3-methylbutanoic acid;hydrochloride
PubChem CID53397916
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name2-(aminomethyl)-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(CN)C(=O)O.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-4(2)5(3-7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H
InChIKeyVTSGJSAOJMRTGB-UHFFFAOYSA-N
XLogP0.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride (CID 53397916) is 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride is CC(C)C(CN)C(=O)O.Cl.
What is the InChIKey of 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride?
The InChIKey is VTSGJSAOJMRTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-4(2)5(3-7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H.
What are the key properties of 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride?
2-(aminomethyl)-3-methylbutanoic acid;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 53397916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).