3-[methyl(pentyl)amino]propanoic acid;hydrochloride

C9H20ClNO2 — CID 16726423

IUPAC3-[methyl(pentyl)amino]propanoic acid;hydrochloride
SMILESCCCCCN(C)CCC(=O)O.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H
InChIKeyYDWXRULMHQZBEX-UHFFFAOYSA-N
MW209.72 g/mol
LogP2.00
Rot. Bonds7

About 3-[methyl(pentyl)amino]propanoic acid;hydrochloride

3-[methyl(pentyl)amino]propanoic acid;hydrochloride (PubChem CID 16726423) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is 3-[methyl(pentyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl(pentyl)amino]propanoic acid;hydrochloride
PubChem CID16726423
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Name3-[methyl(pentyl)amino]propanoic acid;hydrochloride
SMILESCCCCCN(C)CCC(=O)O.Cl
InChIInChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H
InChIKeyYDWXRULMHQZBEX-UHFFFAOYSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Piperidinepropanoic acid
CID 117782
3-[Bis(2-methylpropyl)amino]propanoic acid
CID 2057165
2-Methyl-3-(piperidin-1-yl)propanoic acid hydrochloride
CID 43810764
N,N-Diethyl-beta-alanine
CID 247454
3-(Trimethylazaniumyl)propanoate--hydrogen chloride (1/1)
CID 201603
3-(4-Methylpiperidin-1-yl)propanoic acid--hydrogen chloride (1/1)
CID 18593178
3-(Dimethylamino)propanoic acid hydrochloride
CID 11586327
N,N-diethyl-beta-alanine hydrochloride
CID 3084241
3-(Piperidin-1-yl)propanoic acid hydrochloride
CID 13131921
3-(Dipropylamino)propanoic acid
CID 351690
N-(2-carboxyethyl)-N-octyl-beta-alanine
CID 104276
Methyl 3-(methyl(pentyl)amino)propanoate
CID 16726422

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pentyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl(pentyl)amino]propanoic acid;hydrochloride (CID 16726423) is 3-[methyl(pentyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl(pentyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl(pentyl)amino]propanoic acid;hydrochloride is CCCCCN(C)CCC(=O)O.Cl.
What is the InChIKey of 3-[methyl(pentyl)amino]propanoic acid;hydrochloride?
The InChIKey is YDWXRULMHQZBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H.
What are the key properties of 3-[methyl(pentyl)amino]propanoic acid;hydrochloride?
3-[methyl(pentyl)amino]propanoic acid;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 16726423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).