(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride

C11H17BrClNO3 — CID 171221844

IUPAC(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc([C@@H](N)CCO)cc(OC)c1Br.Cl
InChIInChI=1S/C11H16BrNO3.ClH/c1-15-9-5-7(8(13)3-4-14)6-10(16-2)11(9)12;/h5-6,8,14H,3-4,13H2,1-2H3;1H/t8-;/m0./s1
InChIKeyMYGCSQWLLJPOPQ-QRPNPIFTSA-N
MW326.62 g/mol
LogP2.27
Rot. Bonds5

About (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride

(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171221844) has the molecular formula C11H17BrClNO3 and a molecular weight of 326.62 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
PubChem CID171221844
Molecular FormulaC11H17BrClNO3
Molecular Weight326.62 g/mol
Exact Mass325.01
IUPAC Name(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
SMILESCOc1cc([C@@H](N)CCO)cc(OC)c1Br.Cl
InChIInChI=1S/C11H16BrNO3.ClH/c1-15-9-5-7(8(13)3-4-14)6-10(16-2)11(9)12;/h5-6,8,14H,3-4,13H2,1-2H3;1H/t8-;/m0./s1
InChIKeyMYGCSQWLLJPOPQ-QRPNPIFTSA-N
XLogP2.27
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171202296
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
3-amino-3-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 170874761
1-(4-bromo-3,5-dimethoxyphenyl)octan-1-amine
CID 69291505
3-amino-3-(3,4-difluoro-5-methoxyphenyl)propan-1-ol
CID 84785101
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240426
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
4-(1-amino-3-hydroxypropyl)-2,3-dibromo-6-methoxyphenol
CID 170874488
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride (CID 171221844) is (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride is COc1cc([C@@H](N)CCO)cc(OC)c1Br.Cl.
What is the InChIKey of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is MYGCSQWLLJPOPQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H16BrNO3.ClH/c1-15-9-5-7(8(13)3-4-14)6-10(16-2)11(9)12;/h5-6,8,14H,3-4,13H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 326.62 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171221844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).