methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride

C8H18ClNO2 — CID 54595216

IUPACmethyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride
SMILESCOC(=O)C(CN)CC(C)C.Cl
InChIInChI=1S/C8H17NO2.ClH/c1-6(2)4-7(5-9)8(10)11-3;/h6-7H,4-5,9H2,1-3H3;1H
InChIKeyXQVGAFLEJSGENN-UHFFFAOYSA-N
MW195.69 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride

methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride (PubChem CID 54595216) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride
PubChem CID54595216
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Namemethyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride
SMILESCOC(=O)C(CN)CC(C)C.Cl
InChIInChI=1S/C8H17NO2.ClH/c1-6(2)4-7(5-9)8(10)11-3;/h6-7H,4-5,9H2,1-3H3;1H
InChIKeyXQVGAFLEJSGENN-UHFFFAOYSA-N
XLogP1.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-amino-4-methylpentanoate hydrochloride
CID 18321650
methyl (3R)-3-amino-4,4-dimethylpentanoate hydrochloride
CID 53487384
Tert-butyl 2-(aminomethyl)-4-methylpentanoate
CID 58278370
Methyl 3-amino-4-methylpentanoate hydrochloride
CID 71307026
Ethyl 2-(aminomethyl)pentanoate hydrochloride
CID 86812293
methyl (3S)-3-amino-5-methylhexanoate hydrochloride
CID 137698660
methyl (3R,4S)-3-amino-4-methylhexanoate hydrochloride
CID 137951694
Ethyl 3-amino-4-methylpentanoate
CID 12859677
Ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
Methyl 2-(aminomethyl)-4-methylpentanoate
CID 54595217
Ethyl 2-(aminomethyl)-4-methylpentanoate hydrochloride
CID 16641204
methyl (3S)-3-amino-4-methylpentanoate hydrochloride
CID 53487344

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride (CID 54595216) is methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride is COC(=O)C(CN)CC(C)C.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride?
The InChIKey is XQVGAFLEJSGENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.ClH/c1-6(2)4-7(5-9)8(10)11-3;/h6-7H,4-5,9H2,1-3H3;1H.
What are the key properties of methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride?
methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride has a molecular weight of 195.69 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 54595216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).