2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride

C8H18ClNO3 — CID 122163311

IUPAC2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride
SMILESCOCC(C)CC(CN)C(=O)O.Cl
InChIInChI=1S/C8H17NO3.ClH/c1-6(5-12-2)3-7(4-9)8(10)11;/h6-7H,3-5,9H2,1-2H3,(H,10,11);1H
InChIKeyPKLRHWFUOMQAIW-UHFFFAOYSA-N
MW211.69 g/mol
LogP0.74
Rot. Bonds6

About 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride

2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride (PubChem CID 122163311) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride
PubChem CID122163311
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Name2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride
SMILESCOCC(C)CC(CN)C(=O)O.Cl
InChIInChI=1S/C8H17NO3.ClH/c1-6(5-12-2)3-7(4-9)8(10)11;/h6-7H,3-5,9H2,1-2H3,(H,10,11);1H
InChIKeyPKLRHWFUOMQAIW-UHFFFAOYSA-N
XLogP0.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-5-methoxy-4-methyl-N-propylpentanamide
CID 116502231
2-(aminomethyl)-4-methoxybutanoic acid;hydrochloride
CID 66545696
(2R,4R)-2-(aminomethyl)-5-cyclopropyl-4-methylpentanoic acid
CID 68872167
3-(aminomethyl)-4-methoxybutan-2-one
CID 59279706
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-amino-4-(aminomethyl)pentanedioic acid
CID 22326353
2-formamido-5-methoxy-4-methylpentanoic acid
CID 116502113
(2R,4S)-2-(aminomethyl)-6-cyclohexyl-4-methylhexanoic acid
CID 68870656
2-(aminomethyl)-7-ethoxy-5-methylheptanoic acid
CID 142270027
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
4-methoxy-3-methylbutanoate
CID 22362636
(2R,5R)-2-(aminomethyl)-5-methylheptanoic acid
CID 142755438

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride (CID 122163311) is 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride is COCC(C)CC(CN)C(=O)O.Cl.
What is the InChIKey of 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride?
The InChIKey is PKLRHWFUOMQAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3.ClH/c1-6(5-12-2)3-7(4-9)8(10)11;/h6-7H,3-5,9H2,1-2H3,(H,10,11);1H.
What are the key properties of 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride?
2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride has a molecular weight of 211.69 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-methoxy-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 122163311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).