chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid

C13H20ClNO2 — CID 158468686

IUPACchloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)C(C)C.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C6H13NO2/c8-6-7-4-2-1-3-5-7;1-4(2)5(7-3)6(8)9/h1-5H,6H2;4-5,7H,1-3H3,(H,8,9)/t;5-/m.0/s1
InChIKeyHGBRACWMAMOLQL-ZSCHJXSPSA-N
MW257.76 g/mol
LogP2.74
Rot. Bonds4

About chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid

chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid (PubChem CID 158468686) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Namechloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
PubChem CID158468686
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Namechloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)C(C)C.ClCc1ccccc1
InChIInChI=1S/C7H7Cl.C6H13NO2/c8-6-7-4-2-1-3-5-7;1-4(2)5(7-3)6(8)9/h1-5H,6H2;4-5,7H,1-3H3,(H,8,9)/t;5-/m.0/s1
InChIKeyHGBRACWMAMOLQL-ZSCHJXSPSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.74
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

(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
chloromethylbenzene;N-methylmethanamine
CID 21478070
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
chloromethylbenzene;propanoyl chloride
CID 160925981
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
CID 23519310

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid?
The IUPAC name of chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid (CID 158468686) is chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid is CN[C@H](C(=O)O)C(C)C.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid?
The InChIKey is HGBRACWMAMOLQL-ZSCHJXSPSA-N. The full InChI is InChI=1S/C7H7Cl.C6H13NO2/c8-6-7-4-2-1-3-5-7;1-4(2)5(7-3)6(8)9/h1-5H,6H2;4-5,7H,1-3H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid?
chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid has a molecular weight of 257.76 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 158468686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).