4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride

C17H21BrClNO3 — CID 171268979

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@H](N)[C@H](O)Cc2ccccc2)cc(Br)c1O.Cl
InChIInChI=1S/C17H20BrNO3.ClH/c1-2-22-15-10-12(9-13(18)17(15)21)16(19)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,16,20-21H,2,8,19H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyKMLGOFIMMOTQPS-XMZRARIVSA-N
MW402.72 g/mol
LogP3.58
Rot. Bonds6

About 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride

4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride (PubChem CID 171268979) has the molecular formula C17H21BrClNO3 and a molecular weight of 402.72 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
PubChem CID171268979
Molecular FormulaC17H21BrClNO3
Molecular Weight402.72 g/mol
Exact Mass401.04
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@H](N)[C@H](O)Cc2ccccc2)cc(Br)c1O.Cl
InChIInChI=1S/C17H20BrNO3.ClH/c1-2-22-15-10-12(9-13(18)17(15)21)16(19)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,16,20-21H,2,8,19H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyKMLGOFIMMOTQPS-XMZRARIVSA-N
XLogP3.58
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
(1R,2S)-1-amino-1-(3-ethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262632
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
CID 171262949
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267421
(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260969
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171242179
4-[(R)-amino(cyclopropyl)methyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171207484
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-4-bromo-6-methoxyphenol
CID 171264841
4-[(1S)-1-amino-3-fluoropropyl]-2-bromo-6-ethoxyphenol
CID 171227057
(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260487
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride (CID 171268979) is 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride is CCOc1cc([C@H](N)[C@H](O)Cc2ccccc2)cc(Br)c1O.Cl.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
The InChIKey is KMLGOFIMMOTQPS-XMZRARIVSA-N. The full InChI is InChI=1S/C17H20BrNO3.ClH/c1-2-22-15-10-12(9-13(18)17(15)21)16(19)14(20)8-11-6-4-3-5-7-11;/h3-7,9-10,14,16,20-21H,2,8,19H2,1H3;1H/t14-,16+;/m1./s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride has a molecular weight of 402.72 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171268979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).