(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol

C13H20BrNO2 — CID 51996904

IUPAC(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCC(C)Oc1ccc(Br)cc1CNC[C@@H](C)O
InChIInChI=1S/C13H20BrNO2/c1-9(2)17-13-5-4-12(14)6-11(13)8-15-7-10(3)16/h4-6,9-10,15-16H,7-8H2,1-3H3/t10-/m1/s1
InChIKeyXNEPUFZHFCUARC-SNVBAGLBSA-N
MW302.21 g/mol
LogP2.71
Rot. Bonds6

About (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol

(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol (PubChem CID 51996904) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
PubChem CID51996904
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCC(C)Oc1ccc(Br)cc1CNC[C@@H](C)O
InChIInChI=1S/C13H20BrNO2/c1-9(2)17-13-5-4-12(14)6-11(13)8-15-7-10(3)16/h4-6,9-10,15-16H,7-8H2,1-3H3/t10-/m1/s1
InChIKeyXNEPUFZHFCUARC-SNVBAGLBSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
(2S)-1-[(2-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51675528
5-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 111448910
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63057512
4-bromo-2-(chloromethyl)-1-propan-2-yloxybenzene
CID 28981483
(2S)-1-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997120
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63057352
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
(2S)-1-[(3-chloro-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996926

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol (CID 51996904) is (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol is CC(C)Oc1ccc(Br)cc1CNC[C@@H](C)O.
What is the InChIKey of (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The InChIKey is XNEPUFZHFCUARC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(2)17-13-5-4-12(14)6-11(13)8-15-7-10(3)16/h4-6,9-10,15-16H,7-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol?
(2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-bromo-2-propan-2-yloxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 51996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).