3-(4-amino-2-chloroanilino)propane-1,2-diol

C9H13ClN2O2 — CID 66176348

IUPAC3-(4-amino-2-chloroanilino)propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c(Cl)c1
InChIInChI=1S/C9H13ClN2O2/c10-8-3-6(11)1-2-9(8)12-4-7(14)5-13/h1-3,7,12-14H,4-5,11H2
InChIKeyAZPDVSIRVXLOTH-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.69
Rot. Bonds4

About 3-(4-amino-2-chloroanilino)propane-1,2-diol

3-(4-amino-2-chloroanilino)propane-1,2-diol (PubChem CID 66176348) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-(4-amino-2-chloroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-amino-2-chloroanilino)propane-1,2-diol
PubChem CID66176348
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-(4-amino-2-chloroanilino)propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c(Cl)c1
InChIInChI=1S/C9H13ClN2O2/c10-8-3-6(11)1-2-9(8)12-4-7(14)5-13/h1-3,7,12-14H,4-5,11H2
InChIKeyAZPDVSIRVXLOTH-UHFFFAOYSA-N
XLogP0.69
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-chloroanilino)-2-hydroxypropanamide
CID 106166462
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
3-[4-amino-2-(2,4-diaminophenyl)anilino]propane-1,2-diol
CID 18371380
3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
CID 23286915
3-[4-amino-2-(3-fluorophenyl)anilino]propane-1,2-diol
CID 18371387
3-[4-amino-2-(3,5-dimethoxyphenyl)anilino]propane-1,2-diol
CID 18371616
3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
CID 18799049
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloroanilino)propane-1,2-diol?
The IUPAC name of 3-(4-amino-2-chloroanilino)propane-1,2-diol (CID 66176348) is 3-(4-amino-2-chloroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-amino-2-chloroanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-amino-2-chloroanilino)propane-1,2-diol is Nc1ccc(NCC(O)CO)c(Cl)c1.
What is the InChIKey of 3-(4-amino-2-chloroanilino)propane-1,2-diol?
The InChIKey is AZPDVSIRVXLOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c10-8-3-6(11)1-2-9(8)12-4-7(14)5-13/h1-3,7,12-14H,4-5,11H2.
What are the key properties of 3-(4-amino-2-chloroanilino)propane-1,2-diol?
3-(4-amino-2-chloroanilino)propane-1,2-diol has a molecular weight of 216.67 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloroanilino)propane-1,2-diol is sourced from PubChem (CID 66176348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).