(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine

C12H18BrNO — CID 131283592

IUPAC(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine
SMILESCOc1cc(Br)cc([C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C12H18BrNO/c1-12(2,3)11(14)8-5-9(13)7-10(6-8)15-4/h5-7,11H,14H2,1-4H3/t11-/m1/s1
InChIKeyVCIDDSQUBPTFIQ-LLVKDONJSA-N
MW272.19 g/mol
LogP3.50
Rot. Bonds2

About (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine

(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine (PubChem CID 131283592) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine
PubChem CID131283592
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine
SMILESCOc1cc(Br)cc([C@@H](N)C(C)(C)C)c1
InChIInChI=1S/C12H18BrNO/c1-12(2,3)11(14)8-5-9(13)7-10(6-8)15-4/h5-7,11H,14H2,1-4H3/t11-/m1/s1
InChIKeyVCIDDSQUBPTFIQ-LLVKDONJSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromo-5-methoxyphenyl)ethanamine
CID 130632981
(1R)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130039777
(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171240430
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
1-bromo-3-hexan-2-yl-5-methoxybenzene
CID 54002758
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237724
(1R,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236808

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine (CID 131283592) is (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine is COc1cc(Br)cc([C@@H](N)C(C)(C)C)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine?
The InChIKey is VCIDDSQUBPTFIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-12(2,3)11(14)8-5-9(13)7-10(6-8)15-4/h5-7,11H,14H2,1-4H3/t11-/m1/s1.
What are the key properties of (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine?
(1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 131283592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).