3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol

C13H17N3O2 — CID 23286915

IUPAC3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c(-c2cc[nH]c2)c1
InChIInChI=1S/C13H17N3O2/c14-10-1-2-13(16-7-11(18)8-17)12(5-10)9-3-4-15-6-9/h1-6,11,15-18H,7-8,14H2
InChIKeyFXSDMSSAOLEOFN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.03
Rot. Bonds5

About 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol

3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol (PubChem CID 23286915) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
PubChem CID23286915
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol
SMILESNc1ccc(NCC(O)CO)c(-c2cc[nH]c2)c1
InChIInChI=1S/C13H17N3O2/c14-10-1-2-13(16-7-11(18)8-17)12(5-10)9-3-4-15-6-9/h1-6,11,15-18H,7-8,14H2
InChIKeyFXSDMSSAOLEOFN-UHFFFAOYSA-N
XLogP1.03
TPSA94.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.03
H-Bond Donors ≤ 55
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-(2,4-diaminophenyl)anilino]propane-1,2-diol
CID 18371380
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-chloroanilino)propane-1,2-diol
CID 66176348
3-(4-amino-2-thiophen-2-ylanilino)propane-1,2-diol;dihydrochloride
CID 18799049
3-(1H-pyrrol-3-ylamino)propane-1,2-diol
CID 115121889
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
3-amino-4-(2,3-dihydroxypropylamino)benzamide
CID 66176345
3-[4-amino-3-(5-amino-2-hydroxyphenyl)anilino]propane-1,2-diol
CID 18371761
3-[(5-amino-3-bromoquinolin-8-yl)amino]propane-1,2-diol
CID 106949477
3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
CID 79893329
3-[(6-aminoquinolin-2-yl)amino]propane-1,2-diol
CID 66175697

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol (CID 23286915) is 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol is Nc1ccc(NCC(O)CO)c(-c2cc[nH]c2)c1.
What is the InChIKey of 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol?
The InChIKey is FXSDMSSAOLEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-10-1-2-13(16-7-11(18)8-17)12(5-10)9-3-4-15-6-9/h1-6,11,15-18H,7-8,14H2.
What are the key properties of 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol?
3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol has a molecular weight of 247.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(1H-pyrrol-3-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 23286915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).