3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol

C13H20N2O2 — CID 170829272

IUPAC3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H20N2O2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-9,14H2
InChIKeyJMQIPPLLSGNHAP-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.64
Rot. Bonds4

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

3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol (PubChem CID 170829272) has the molecular formula C13H20N2O2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
PubChem CID170829272
Molecular FormulaC13H20N2O2
Molecular Weight236.32 g/mol
Exact Mass236.15
IUPAC Name3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H20N2O2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-9,14H2
InChIKeyJMQIPPLLSGNHAP-UHFFFAOYSA-N
XLogP0.64
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 170828993
3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 171863294
3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
CID 170829181
2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871500
2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
CID 10104408
(2R)-2-amino-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171236557
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
3-amino-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 82616433
(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol
CID 171272024

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol (CID 170829272) is 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol is NCC(O)C(O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
The InChIKey is JMQIPPLLSGNHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-9,14H2.
What are the key properties of 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol?
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol has a molecular weight of 236.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 170829272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).