5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

C17H22N2O3 — CID 16735492

IUPAC5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H22N2O3/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3/t11-,17+/m0/s1
InChIKeyDQBZJEHRQMHGPO-APPDUMDISA-N
MW302.37 g/mol
LogP1.93
Rot. Bonds6

About 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol (PubChem CID 16735492) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
PubChem CID16735492
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H22N2O3/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3/t11-,17+/m0/s1
InChIKeyDQBZJEHRQMHGPO-APPDUMDISA-N
XLogP1.93
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Fenoterol
CID 3343
Metaproterenol
CID 4086
Fenoterol Hydrobromide
CID 5702161
Fenoterol, R,R'-
CID 688468
(S,R)-(+)-fenoterol
CID 667688
(R,S)-(-)-fenoterol
CID 688467
5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl]benzene-1,3-diol
CID 688469
(R)-orciprenaline
CID 6603919
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol
CID 53380559
5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol
CID 56663519
Metaprel
CID 24835641
(R,R)-(-)-5-{2-[2-(4-aminophenyl)-1-methylethylamino]-1-hydroxyethyl}-1,3-benzenediol
CID 16737411

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol (CID 16735492) is 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol is C[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
The InChIKey is DQBZJEHRQMHGPO-APPDUMDISA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3/t11-,17+/m0/s1.
What are the key properties of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol?
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol has a molecular weight of 302.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol is sourced from PubChem (CID 16735492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).