3-(3-chloropropylamino)propanoic acid

C6H12ClNO2 — CID 142626490

IUPAC3-(3-chloropropylamino)propanoic acid
SMILESO=C(O)CCNCCCCl
InChIInChI=1S/C6H12ClNO2/c7-3-1-4-8-5-2-6(9)10/h8H,1-5H2,(H,9,10)
InChIKeyDFZFGPRIEOKXHC-UHFFFAOYSA-N
MW165.62 g/mol
LogP0.68
Rot. Bonds6

About 3-(3-chloropropylamino)propanoic acid

3-(3-chloropropylamino)propanoic acid (PubChem CID 142626490) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 3-(3-chloropropylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chloropropylamino)propanoic acid
PubChem CID142626490
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name3-(3-chloropropylamino)propanoic acid
SMILESO=C(O)CCNCCCCl
InChIInChI=1S/C6H12ClNO2/c7-3-1-4-8-5-2-6(9)10/h8H,1-5H2,(H,9,10)
InChIKeyDFZFGPRIEOKXHC-UHFFFAOYSA-N
XLogP0.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
4-(3-carboxypropylamino)butanoic acid
CID 4072500
3-(pentylamino)propanoic acid
CID 28830294
3-(5-oxohexylamino)propanoic acid
CID 87146551
azane;3-(dodecylamino)propanoic acid
CID 174643455
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
4-chlorobutanoic acid chloride
CID 53421306
3-(2-iodoethylamino)propanoic acid
CID 121405538
4-[2-[11-[2-(3-carboxypropylamino)ethylamino]undecylamino]ethylamino]butanoic acid
CID 87391029
CID 172719967
CID 172719967
11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylamino)propanoic acid?
The IUPAC name of 3-(3-chloropropylamino)propanoic acid (CID 142626490) is 3-(3-chloropropylamino)propanoic acid.
What is the SMILES notation for 3-(3-chloropropylamino)propanoic acid?
The canonical SMILES for 3-(3-chloropropylamino)propanoic acid is O=C(O)CCNCCCCl.
What is the InChIKey of 3-(3-chloropropylamino)propanoic acid?
The InChIKey is DFZFGPRIEOKXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO2/c7-3-1-4-8-5-2-6(9)10/h8H,1-5H2,(H,9,10).
What are the key properties of 3-(3-chloropropylamino)propanoic acid?
3-(3-chloropropylamino)propanoic acid has a molecular weight of 165.62 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylamino)propanoic acid is sourced from PubChem (CID 142626490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).