4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine

C21H32N4O3 — CID 67182925

IUPAC4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine
SMILESCCCN1C[C@@H](c2ccc(N)nc2)OC[C@@H]1C.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21N3O.C8H11NO2/c1-3-6-16-8-12(17-9-10(16)2)11-4-5-13(14)15-7-11;9-4-3-6-1-2-7(10)8(11)5-6/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H2,14,15);1-2,5,10-11H,3-4,9H2/t10-,12-;/m0./s1
InChIKeyPPKLEOSMWOYLQJ-JGAZGGJJSA-N
MW388.51 g/mol
LogP2.43
Rot. Bonds5

About 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine

4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine (PubChem CID 67182925) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine
PubChem CID67182925
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine
SMILESCCCN1C[C@@H](c2ccc(N)nc2)OC[C@@H]1C.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21N3O.C8H11NO2/c1-3-6-16-8-12(17-9-10(16)2)11-4-5-13(14)15-7-11;9-4-3-6-1-2-7(10)8(11)5-6/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H2,14,15);1-2,5,10-11H,3-4,9H2/t10-,12-;/m0./s1
InChIKeyPPKLEOSMWOYLQJ-JGAZGGJJSA-N
XLogP2.43
TPSA117.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine (CID 67182925) is 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine is CCCN1C[C@@H](c2ccc(N)nc2)OC[C@@H]1C.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine?
The InChIKey is PPKLEOSMWOYLQJ-JGAZGGJJSA-N. The full InChI is InChI=1S/C13H21N3O.C8H11NO2/c1-3-6-16-8-12(17-9-10(16)2)11-4-5-13(14)15-7-11;9-4-3-6-1-2-7(10)8(11)5-6/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H2,14,15);1-2,5,10-11H,3-4,9H2/t10-,12-;/m0./s1.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine?
4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine has a molecular weight of 388.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;5-[(2R,5S)-5-methyl-4-propylmorpholin-2-yl]pyridin-2-amine is sourced from PubChem (CID 67182925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).