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

C21H24N2O3 — CID 123712043

IUPAC2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(Oc2ccc(-c3ccc[nH]3)cc2)cc1
InChIInChI=1S/C21H24N2O3/c22-21(14-24,15-25)12-11-16-3-7-18(8-4-16)26-19-9-5-17(6-10-19)20-2-1-13-23-20/h1-10,13,23-25H,11-12,14-15,22H2
InChIKeySDCXGWBETKCHMF-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.09
Rot. Bonds8

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

2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol (PubChem CID 123712043) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol
PubChem CID123712043
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(Oc2ccc(-c3ccc[nH]3)cc2)cc1
InChIInChI=1S/C21H24N2O3/c22-21(14-24,15-25)12-11-16-3-7-18(8-4-16)26-19-9-5-17(6-10-19)20-2-1-13-23-20/h1-10,13,23-25H,11-12,14-15,22H2
InChIKeySDCXGWBETKCHMF-UHFFFAOYSA-N
XLogP3.09
TPSA91.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 46205130
2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
CID 44587276
2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 58932623
2-amino-2-[2-[4-[3-(1-phenylsilolan-1-yl)propoxy]phenyl]ethyl]propane-1,3-diol
CID 139768131
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
(2R)-2-amino-2-(fluoromethyl)-4-(4-methylphenyl)butan-1-ol
CID 67121715
2-amino-2-[2-[3-[4-(2-methylpropoxy)phenyl]phenyl]ethyl]propane-1,3-diol
CID 11695856
1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
CID 11623891

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol (CID 123712043) is 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(Oc2ccc(-c3ccc[nH]3)cc2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol?
The InChIKey is SDCXGWBETKCHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-21(14-24,15-25)12-11-16-3-7-18(8-4-16)26-19-9-5-17(6-10-19)20-2-1-13-23-20/h1-10,13,23-25H,11-12,14-15,22H2.
What are the key properties of 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol has a molecular weight of 352.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[4-(1H-pyrrol-2-yl)phenoxy]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 123712043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).