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

C14H22BrNO3 — CID 79254885

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1cc(Br)c(CNC(CO)C(C)C)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-9(2)12(8-17)16-7-10-5-13(18-3)14(19-4)6-11(10)15/h5-6,9,12,16-17H,7-8H2,1-4H3
InChIKeyIVBIKGUNIOMFRB-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.57
Rot. Bonds7

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

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 79254885) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID79254885
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCOc1cc(Br)c(CNC(CO)C(C)C)cc1OC
InChIInChI=1S/C14H22BrNO3/c1-9(2)12(8-17)16-7-10-5-13(18-3)14(19-4)6-11(10)15/h5-6,9,12,16-17H,7-8H2,1-4H3
InChIKeyIVBIKGUNIOMFRB-UHFFFAOYSA-N
XLogP2.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679
ethyl (2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutanoate
CID 134973675
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
4-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103701021
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
3-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 79254161
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol
CID 111457490

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 79254885) is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol is COc1cc(Br)c(CNC(CO)C(C)C)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is IVBIKGUNIOMFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-9(2)12(8-17)16-7-10-5-13(18-3)14(19-4)6-11(10)15/h5-6,9,12,16-17H,7-8H2,1-4H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol?
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 332.24 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).