3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol

C12H18BrNO2 — CID 79135603

IUPAC3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(C(O)C(C)(C)CN)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-12(2,7-14)11(15)8-4-5-10(16-3)9(13)6-8/h4-6,11,15H,7,14H2,1-3H3
InChIKeyNMBMBILCRKUQAG-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.48
Rot. Bonds4

About 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol

3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol (PubChem CID 79135603) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol
PubChem CID79135603
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol
SMILESCOc1ccc(C(O)C(C)(C)CN)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-12(2,7-14)11(15)8-4-5-10(16-3)9(13)6-8/h4-6,11,15H,7,14H2,1-3H3
InChIKeyNMBMBILCRKUQAG-UHFFFAOYSA-N
XLogP2.48
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 81489289
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol (CID 79135603) is 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol is COc1ccc(C(O)C(C)(C)CN)cc1Br.
What is the InChIKey of 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is NMBMBILCRKUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-12(2,7-14)11(15)8-4-5-10(16-3)9(13)6-8/h4-6,11,15H,7,14H2,1-3H3.
What are the key properties of 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol?
3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 288.19 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 79135603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).