2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid

C9H17Cl2NO3 — CID 22316289

IUPAC2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid
SMILESCC(Cl)CN(CC(C)Cl)C(CO)C(=O)O
InChIInChI=1S/C9H17Cl2NO3/c1-6(10)3-12(4-7(2)11)8(5-13)9(14)15/h6-8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyHCXWPGBSEIDAMT-UHFFFAOYSA-N
MW258.14 g/mol
LogP0.99
Rot. Bonds7

About 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid

2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid (PubChem CID 22316289) has the molecular formula C9H17Cl2NO3 and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid
PubChem CID22316289
Molecular FormulaC9H17Cl2NO3
Molecular Weight258.14 g/mol
Exact Mass257.06
IUPAC Name2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid
SMILESCC(Cl)CN(CC(C)Cl)C(CO)C(=O)O
InChIInChI=1S/C9H17Cl2NO3/c1-6(10)3-12(4-7(2)11)8(5-13)9(14)15/h6-8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyHCXWPGBSEIDAMT-UHFFFAOYSA-N
XLogP0.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 50.99
H-Bond Donors ≤ 52
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-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid (CID 22316289) is 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid is CC(Cl)CN(CC(C)Cl)C(CO)C(=O)O.
What is the InChIKey of 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid?
The InChIKey is HCXWPGBSEIDAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO3/c1-6(10)3-12(4-7(2)11)8(5-13)9(14)15/h6-8,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid?
2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid has a molecular weight of 258.14 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloropropyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22316289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).