2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid

C10H21ClN2O2 — CID 103191975

IUPAC2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid
SMILESCCN(CC(Cl)C(=O)O)C(C)CN(C)C
InChIInChI=1S/C10H21ClN2O2/c1-5-13(7-9(11)10(14)15)8(2)6-12(3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyDPBZAPMGUFTHDX-UHFFFAOYSA-N
MW236.74 g/mol
LogP0.95
Rot. Bonds7

About 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid

2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid (PubChem CID 103191975) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid.

Molecular Properties

Compound Name2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid
PubChem CID103191975
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Name2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid
SMILESCCN(CC(Cl)C(=O)O)C(C)CN(C)C
InChIInChI=1S/C10H21ClN2O2/c1-5-13(7-9(11)10(14)15)8(2)6-12(3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyDPBZAPMGUFTHDX-UHFFFAOYSA-N
XLogP0.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid?
The IUPAC name of 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid (CID 103191975) is 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid.
What is the SMILES notation for 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid?
The canonical SMILES for 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid is CCN(CC(Cl)C(=O)O)C(C)CN(C)C.
What is the InChIKey of 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid?
The InChIKey is DPBZAPMGUFTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN2O2/c1-5-13(7-9(11)10(14)15)8(2)6-12(3)4/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid?
2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid has a molecular weight of 236.74 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(dimethylamino)propan-2-yl-ethylamino]propanoic acid is sourced from PubChem (CID 103191975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).