(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol

C14H22BrNO3 — CID 51996876

IUPAC(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@@H](C)O)cc(Br)c1OC(C)C
InChIInChI=1S/C14H22BrNO3/c1-9(2)19-14-12(15)5-11(6-13(14)18-4)8-16-7-10(3)17/h5-6,9-10,16-17H,7-8H2,1-4H3/t10-/m1/s1
InChIKeyGEGPMXZXTILRJR-SNVBAGLBSA-N
MW332.24 g/mol
LogP2.72
Rot. Bonds7

About (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol

(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol (PubChem CID 51996876) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
PubChem CID51996876
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@@H](C)O)cc(Br)c1OC(C)C
InChIInChI=1S/C14H22BrNO3/c1-9(2)19-14-12(15)5-11(6-13(14)18-4)8-16-7-10(3)17/h5-6,9-10,16-17H,7-8H2,1-4H3/t10-/m1/s1
InChIKeyGEGPMXZXTILRJR-SNVBAGLBSA-N
XLogP2.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol with MolForge

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Related Compounds

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63055810
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol (CID 51996876) is (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol is COc1cc(CNC[C@@H](C)O)cc(Br)c1OC(C)C.
What is the InChIKey of (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
The InChIKey is GEGPMXZXTILRJR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-9(2)19-14-12(15)5-11(6-13(14)18-4)8-16-7-10(3)17/h5-6,9-10,16-17H,7-8H2,1-4H3/t10-/m1/s1.
What are the key properties of (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol?
(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 51996876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).