(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol

C13H20BrNO — CID 103949550

IUPAC(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
SMILESCC[C@H](CO)NC(C)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-4-12(8-16)15-10(3)11-5-6-13(14)9(2)7-11/h5-7,10,12,15-16H,4,8H2,1-3H3/t10?,12-/m1/s1
InChIKeyZCFKOTVFGJFWRD-TVKKRMFBSA-N
MW286.21 g/mol
LogP3.18
Rot. Bonds5

About (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol

(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol (PubChem CID 103949550) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
PubChem CID103949550
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
SMILESCC[C@H](CO)NC(C)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H20BrNO/c1-4-12(8-16)15-10(3)11-5-6-13(14)9(2)7-11/h5-7,10,12,15-16H,4,8H2,1-3H3/t10?,12-/m1/s1
InChIKeyZCFKOTVFGJFWRD-TVKKRMFBSA-N
XLogP3.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[1-(3,4-dimethylphenyl)ethylamino]butan-1-ol
CID 103922500
(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
CID 104980716
(2R)-2-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-1-ol
CID 28723457
2-[1-(4-bromo-3-fluorophenyl)ethylamino]propane-1,3-diol
CID 115733556
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
2-(1-naphthalen-2-ylethylamino)butan-1-ol
CID 43207106
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
CID 103922644
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
CID 28723516
(2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butan-1-ol
CID 28724284
2-[1-(3-bromo-4-fluorophenyl)ethylamino]propane-1,3-diol
CID 65315700
2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]butan-1-ol
CID 43207232
(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]propan-1-ol
CID 93082546

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol?
The IUPAC name of (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol (CID 103949550) is (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol is CC[C@H](CO)NC(C)c1ccc(Br)c(C)c1.
What is the InChIKey of (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol?
The InChIKey is ZCFKOTVFGJFWRD-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-12(8-16)15-10(3)11-5-6-13(14)9(2)7-11/h5-7,10,12,15-16H,4,8H2,1-3H3/t10?,12-/m1/s1.
What are the key properties of (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol?
(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol has a molecular weight of 286.21 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 103949550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).