(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol

C13H20BrNO3 — CID 40726282

IUPAC(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-11(14)13(18-3)12(6-9)17-2/h5-6,10,15-16H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyOKQGQNWLLQFNFN-JTQLQIEISA-N
MW318.21 g/mol
LogP2.33
Rot. Bonds7

About (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol

(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol (PubChem CID 40726282) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
PubChem CID40726282
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-11(14)13(18-3)12(6-9)17-2/h5-6,10,15-16H,4,7-8H2,1-3H3/t10-/m0/s1
InChIKeyOKQGQNWLLQFNFN-JTQLQIEISA-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

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Related Compounds

(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716048
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
(2R)-2-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
CID 979758
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol (CID 40726282) is (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
The InChIKey is OKQGQNWLLQFNFN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-4-10(8-16)15-7-9-5-11(14)13(18-3)12(6-9)17-2/h5-6,10,15-16H,4,7-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(3-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 (2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 40726282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).