2,3-diamino-2-chloropropane-1,1-diol

C3H9ClN2O2 — CID 175628069

IUPAC2,3-diamino-2-chloropropane-1,1-diol
SMILESNCC(N)(Cl)C(O)O
InChIInChI=1S/C3H9ClN2O2/c4-3(6,1-5)2(7)8/h2,7-8H,1,5-6H2
InChIKeyXEOLFRDXQMIUCD-UHFFFAOYSA-N
MW140.57 g/mol
LogP-1.85
Rot. Bonds2

About 2,3-diamino-2-chloropropane-1,1-diol

2,3-diamino-2-chloropropane-1,1-diol (PubChem CID 175628069) has the molecular formula C3H9ClN2O2 and a molecular weight of 140.57 g/mol. Its IUPAC name is 2,3-diamino-2-chloropropane-1,1-diol.

Molecular Properties

Compound Name2,3-diamino-2-chloropropane-1,1-diol
PubChem CID175628069
Molecular FormulaC3H9ClN2O2
Molecular Weight140.57 g/mol
Exact Mass140.04
IUPAC Name2,3-diamino-2-chloropropane-1,1-diol
SMILESNCC(N)(Cl)C(O)O
InChIInChI=1S/C3H9ClN2O2/c4-3(6,1-5)2(7)8/h2,7-8H,1,5-6H2
InChIKeyXEOLFRDXQMIUCD-UHFFFAOYSA-N
XLogP-1.85
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2,3-diamino-2-chloropropane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,4-triaminobutan-2-ol
CID 87234105
1,1,2-triaminoethanol
CID 22345065
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
2-aminopropane-1,1,2,3,3-pentol
CID 175213904
2-amino-2-methylpropane-1,3-diol;1-aminopropan-2-ol
CID 87217898
2-amino-2,2-dichloroethanol;hydrochloride
CID 173208337
potassium;1-aminopropan-2-ol;hydroxide
CID 175114009
tetrakis(aminomethyl-dihydroxy-methylphosphanium);manganese;tetrahydrate
CID 6395069
bis(dimethyltin);bis(2,2,2-trichloroethane-1,1-diol)
CID 5256174
3-amino-3-(1-hydroxyethyl)hexane-2,5-diol
CID 19089791
1,3-diamino-2-(aminomethyl)-2-methylpropan-1-ol;hydrate
CID 139628665
3-amino-1-(2,6-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 79138972

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-chloropropane-1,1-diol?
The IUPAC name of 2,3-diamino-2-chloropropane-1,1-diol (CID 175628069) is 2,3-diamino-2-chloropropane-1,1-diol.
What is the SMILES notation for 2,3-diamino-2-chloropropane-1,1-diol?
The canonical SMILES for 2,3-diamino-2-chloropropane-1,1-diol is NCC(N)(Cl)C(O)O.
What is the InChIKey of 2,3-diamino-2-chloropropane-1,1-diol?
The InChIKey is XEOLFRDXQMIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9ClN2O2/c4-3(6,1-5)2(7)8/h2,7-8H,1,5-6H2.
What are the key properties of 2,3-diamino-2-chloropropane-1,1-diol?
2,3-diamino-2-chloropropane-1,1-diol has a molecular weight of 140.57 g/mol, XLogP of -1.85, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-chloropropane-1,1-diol is sourced from PubChem (CID 175628069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).