(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol

C12H17Br2NO2 — CID 51432536

IUPAC(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
SMILESCCOc1c(Br)cc(Br)cc1CNC[C@H](C)O
InChIInChI=1S/C12H17Br2NO2/c1-3-17-12-9(7-15-6-8(2)16)4-10(13)5-11(12)14/h4-5,8,15-16H,3,6-7H2,1-2H3/t8-/m0/s1
InChIKeyAQEHHOMAPPNAHD-QMMMGPOBSA-N
MW367.08 g/mol
LogP3.08
Rot. Bonds6

About (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol

(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol (PubChem CID 51432536) has the molecular formula C12H17Br2NO2 and a molecular weight of 367.08 g/mol. Its IUPAC name is (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
PubChem CID51432536
Molecular FormulaC12H17Br2NO2
Molecular Weight367.08 g/mol
Exact Mass364.96
IUPAC Name(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
SMILESCCOc1c(Br)cc(Br)cc1CNC[C@H](C)O
InChIInChI=1S/C12H17Br2NO2/c1-3-17-12-9(7-15-6-8(2)16)4-10(13)5-11(12)14/h4-5,8,15-16H,3,6-7H2,1-2H3/t8-/m0/s1
InChIKeyAQEHHOMAPPNAHD-QMMMGPOBSA-N
XLogP3.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]-2-hydroxypropanamide
CID 106171817
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
2-butoxy-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 63452839
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 55163040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol (CID 51432536) is (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol is CCOc1c(Br)cc(Br)cc1CNC[C@H](C)O.
What is the InChIKey of (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol?
The InChIKey is AQEHHOMAPPNAHD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17Br2NO2/c1-3-17-12-9(7-15-6-8(2)16)4-10(13)5-11(12)14/h4-5,8,15-16H,3,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol?
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol has a molecular weight of 367.08 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 51432536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).