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

C9H13ClN2O2 — CID 66176123

IUPAC3-(2-amino-4-chloroanilino)propane-1,2-diol
SMILESNc1cc(Cl)ccc1NCC(O)CO
InChIInChI=1S/C9H13ClN2O2/c10-6-1-2-9(8(11)3-6)12-4-7(14)5-13/h1-3,7,12-14H,4-5,11H2
InChIKeyUAFYDANOTVIHHU-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.69
Rot. Bonds4

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

3-(2-amino-4-chloroanilino)propane-1,2-diol (PubChem CID 66176123) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-(2-amino-4-chloroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-amino-4-chloroanilino)propane-1,2-diol
PubChem CID66176123
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-(2-amino-4-chloroanilino)propane-1,2-diol
SMILESNc1cc(Cl)ccc1NCC(O)CO
InChIInChI=1S/C9H13ClN2O2/c10-6-1-2-9(8(11)3-6)12-4-7(14)5-13/h1-3,7,12-14H,4-5,11H2
InChIKeyUAFYDANOTVIHHU-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

1-(2-amino-4-chloroanilino)propan-2-ol
CID 15932693
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
3-(4-amino-2-chloroanilino)propane-1,2-diol
CID 66176348
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168593744
5-chloro-2-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168597106
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
5-(2-amino-4-chloroanilino)-2-methylpentan-1-ol
CID 106154375
1-(2-amino-4-bromoanilino)-3-chloropropan-2-ol
CID 170856792
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloroanilino)propane-1,2-diol?
The IUPAC name of 3-(2-amino-4-chloroanilino)propane-1,2-diol (CID 66176123) is 3-(2-amino-4-chloroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(2-amino-4-chloroanilino)propane-1,2-diol?
The canonical SMILES for 3-(2-amino-4-chloroanilino)propane-1,2-diol is Nc1cc(Cl)ccc1NCC(O)CO.
What is the InChIKey of 3-(2-amino-4-chloroanilino)propane-1,2-diol?
The InChIKey is UAFYDANOTVIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c10-6-1-2-9(8(11)3-6)12-4-7(14)5-13/h1-3,7,12-14H,4-5,11H2.
What are the key properties of 3-(2-amino-4-chloroanilino)propane-1,2-diol?
3-(2-amino-4-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-(2-amino-4-chloroanilino)propane-1,2-diol is sourced from PubChem (CID 66176123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).