(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol

C13H20BrNO3 — CID 51675513

IUPAC(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-12(17-2)13(18-3)6-11(9)14/h5-6,10,15-16H,4,7-8H2,1-3H3/t10-/m1/s1
InChIKeyJXQZXYWUDANUAP-SNVBAGLBSA-N
MW318.21 g/mol
LogP2.33
Rot. Bonds7

About (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol

(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol (PubChem CID 51675513) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
PubChem CID51675513
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-12(17-2)13(18-3)6-11(9)14/h5-6,10,15-16H,4,7-8H2,1-3H3/t10-/m1/s1
InChIKeyJXQZXYWUDANUAP-SNVBAGLBSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol with MolForge

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Related Compounds

(2R)-2-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 40726834
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535148
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66533020
2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol
CID 2990058
2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2990057
(2R)-2-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 51989422
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol (CID 51675513) is (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol is CC[C@H](CO)NCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
The InChIKey is JXQZXYWUDANUAP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-12(17-2)13(18-3)6-11(9)14/h5-6,10,15-16H,4,7-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol has a molecular weight of 318.21 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 51675513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).