2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide

C13H19BrN2O3 — CID 43400031

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
SMILESCOc1cc(CNCC(=O)NC(C)C)cc(Br)c1O
InChIInChI=1S/C13H19BrN2O3/c1-8(2)16-12(17)7-15-6-9-4-10(14)13(18)11(5-9)19-3/h4-5,8,15,18H,6-7H2,1-3H3,(H,16,17)
InChIKeyDATBCZJDJZCYOZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.78
Rot. Bonds6

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide (PubChem CID 43400031) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
PubChem CID43400031
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
SMILESCOc1cc(CNCC(=O)NC(C)C)cc(Br)c1O
InChIInChI=1S/C13H19BrN2O3/c1-8(2)16-12(17)7-15-6-9-4-10(14)13(18)11(5-9)19-3/h4-5,8,15,18H,6-7H2,1-3H3,(H,16,17)
InChIKeyDATBCZJDJZCYOZ-UHFFFAOYSA-N
XLogP1.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107910
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-N-methylacetamide
CID 103602849
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-6-methoxy-4-[(2-methylpropoxyamino)methyl]phenol
CID 82709629
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
2-bromo-6-methoxy-4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104625173
2-bromo-4-[[1-(furan-2-yl)ethylamino]methyl]-6-methoxyphenol
CID 43400285
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581308

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide (CID 43400031) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide is COc1cc(CNCC(=O)NC(C)C)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide?
The InChIKey is DATBCZJDJZCYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-8(2)16-12(17)7-15-6-9-4-10(14)13(18)11(5-9)19-3/h4-5,8,15,18H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide has a molecular weight of 331.21 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 43400031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).