(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C12H19BrClNO — CID 171201596

IUPAC(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@H](N)CC(C)C.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3;/h4-5,7-8,11H,6,14H2,1-3H3;1H/t11-;/m1./s1
InChIKeyYMYREYYGQPCQBM-RFVHGSKJSA-N
MW308.65 g/mol
LogP3.93
Rot. Bonds4

About (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171201596) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171201596
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@H](N)CC(C)C.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3;/h4-5,7-8,11H,6,14H2,1-3H3;1H/t11-;/m1./s1
InChIKeyYMYREYYGQPCQBM-RFVHGSKJSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312925
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171216456
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205367
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171201596) is (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride is COc1ccc(Br)cc1[C@H](N)CC(C)C.Cl.
What is the InChIKey of (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is YMYREYYGQPCQBM-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c1-8(2)6-11(14)10-7-9(13)4-5-12(10)15-3;/h4-5,7-8,11H,6,14H2,1-3H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 308.65 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).