1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol

C13H21BrN2O2 — CID 55188528

IUPAC1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-9(15)10-4-5-13(12(14)6-10)16(2)7-11(17)8-18-3/h4-6,9,11,17H,7-8,15H2,1-3H3/t9-,11?/m1/s1
InChIKeyVIAUOTZLULHPCS-BFHBGLAWSA-N
MW317.23 g/mol
LogP1.91
Rot. Bonds6

About 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol

1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol (PubChem CID 55188528) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
PubChem CID55188528
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1ccc([C@@H](C)N)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-9(15)10-4-5-13(12(14)6-10)16(2)7-11(17)8-18-3/h4-6,9,11,17H,7-8,15H2,1-3H3/t9-,11?/m1/s1
InChIKeyVIAUOTZLULHPCS-BFHBGLAWSA-N
XLogP1.91
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(2-methylprop-2-enyl)aniline
CID 104868601
4-(1-aminoethyl)-2-bromo-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 62909906
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904
1-(2-amino-4-bromo-5-fluoro-N-methylanilino)-3-methoxypropan-2-ol
CID 66109747
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(2-phenylethyl)aniline
CID 79009092
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-(1-aminoethyl)-2-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63534132

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol (CID 55188528) is 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol is COCC(O)CN(C)c1ccc([C@@H](C)N)cc1Br.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol?
The InChIKey is VIAUOTZLULHPCS-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-9(15)10-4-5-13(12(14)6-10)16(2)7-11(17)8-18-3/h4-6,9,11,17H,7-8,15H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol?
1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol has a molecular weight of 317.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]-2-bromo-N-methylanilino]-3-methoxypropan-2-ol is sourced from PubChem (CID 55188528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).