2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide

C18H19Br3N2O2 — CID 98083173

IUPAC2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)CC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C18H19Br3N2O2/c1-11(18(25)12-6-4-3-5-7-12)23(2)10-16(24)22-17-14(20)8-13(19)9-15(17)21/h3-9,11,18,25H,10H2,1-2H3,(H,22,24)/t11-,18-/m0/s1
InChIKeyFSBHNRSTLSVTHH-VOJFVSQTSA-N
MW535.07 g/mol
LogP4.97
Rot. Bonds6

About 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide

2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide (PubChem CID 98083173) has the molecular formula C18H19Br3N2O2 and a molecular weight of 535.07 g/mol. Its IUPAC name is 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide
PubChem CID98083173
Molecular FormulaC18H19Br3N2O2
Molecular Weight535.07 g/mol
Exact Mass531.90
IUPAC Name2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)CC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C18H19Br3N2O2/c1-11(18(25)12-6-4-3-5-7-12)23(2)10-16(24)22-17-14(20)8-13(19)9-15(17)21/h3-9,11,18,25H,10H2,1-2H3,(H,22,24)/t11-,18-/m0/s1
InChIKeyFSBHNRSTLSVTHH-VOJFVSQTSA-N
XLogP4.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetamide
CID 95166488
2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetohydrazide
CID 26416444
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198
methyl 2-[[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetyl]amino]acetate
CID 100956994
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
4-hydroxy-N-(2,4,6-tribromophenyl)pentanamide
CID 79201496
2-[1-(4-chlorophenyl)ethyl-methylamino]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 46573873
2-[methyl(1-phenylethyl)amino]-N-phenylacetamide
CID 47109719
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
CID 62965220
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2,4,6-tribromophenyl)acetamide
CID 79389627
N-(2,4-dibromophenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112548617

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide?
The IUPAC name of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide (CID 98083173) is 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide.
What is the SMILES notation for 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide?
The canonical SMILES for 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide is C[C@@H]([C@H](O)c1ccccc1)N(C)CC(=O)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide?
The InChIKey is FSBHNRSTLSVTHH-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H19Br3N2O2/c1-11(18(25)12-6-4-3-5-7-12)23(2)10-16(24)22-17-14(20)8-13(19)9-15(17)21/h3-9,11,18,25H,10H2,1-2H3,(H,22,24)/t11-,18-/m0/s1.
What are the key properties of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide?
2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide has a molecular weight of 535.07 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-N-(2,4,6-tribromophenyl)acetamide is sourced from PubChem (CID 98083173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).