3-chloro-2-(methylamino)propanoic acid;hydrochloride

C4H9Cl2NO2 — CID 88507294

IUPAC3-chloro-2-(methylamino)propanoic acid;hydrochloride
SMILESCNC(CCl)C(=O)O.Cl
InChIInChI=1S/C4H8ClNO2.ClH/c1-6-3(2-5)4(7)8;/h3,6H,2H2,1H3,(H,7,8);1H
InChIKeyQUOYCTFCCTVPTG-UHFFFAOYSA-N
MW174.03 g/mol
LogP0.32
Rot. Bonds3

About 3-chloro-2-(methylamino)propanoic acid;hydrochloride

3-chloro-2-(methylamino)propanoic acid;hydrochloride (PubChem CID 88507294) has the molecular formula C4H9Cl2NO2 and a molecular weight of 174.03 g/mol. Its IUPAC name is 3-chloro-2-(methylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-(methylamino)propanoic acid;hydrochloride
PubChem CID88507294
Molecular FormulaC4H9Cl2NO2
Molecular Weight174.03 g/mol
Exact Mass173.00
IUPAC Name3-chloro-2-(methylamino)propanoic acid;hydrochloride
SMILESCNC(CCl)C(=O)O.Cl
InChIInChI=1S/C4H8ClNO2.ClH/c1-6-3(2-5)4(7)8;/h3,6H,2H2,1H3,(H,7,8);1H
InChIKeyQUOYCTFCCTVPTG-UHFFFAOYSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(methylamino)butanoic acid
CID 91558033
(2R)-2-(methylamino)pentanoic acid
CID 15677248
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
2-(methylamino)-3-trimethylsilylpropanoic acid
CID 175259884
ethene;2-(methylamino)butanedioic acid
CID 174781740
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
3-ethylsulfonyl-2-(methylamino)propanoic acid
CID 83986201
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(methylamino)propanoic acid;hydrochloride
CID 170898246

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(methylamino)propanoic acid;hydrochloride?
The IUPAC name of 3-chloro-2-(methylamino)propanoic acid;hydrochloride (CID 88507294) is 3-chloro-2-(methylamino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-chloro-2-(methylamino)propanoic acid;hydrochloride?
The canonical SMILES for 3-chloro-2-(methylamino)propanoic acid;hydrochloride is CNC(CCl)C(=O)O.Cl.
What is the InChIKey of 3-chloro-2-(methylamino)propanoic acid;hydrochloride?
The InChIKey is QUOYCTFCCTVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNO2.ClH/c1-6-3(2-5)4(7)8;/h3,6H,2H2,1H3,(H,7,8);1H.
What are the key properties of 3-chloro-2-(methylamino)propanoic acid;hydrochloride?
3-chloro-2-(methylamino)propanoic acid;hydrochloride has a molecular weight of 174.03 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(methylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 88507294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).