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

C12H19BrClNO — CID 171221153

IUPAC(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(Br)ccc1OC.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-4-8(2)12(14)10-7-9(13)5-6-11(10)15-3;/h5-8,12H,4,14H2,1-3H3;1H/t8?,12-;/m0./s1
InChIKeyVLYYRQPLVGXBLH-COSMAPIXSA-N
MW308.65 g/mol
LogP3.93
Rot. Bonds4

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

(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride (PubChem CID 171221153) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
PubChem CID171221153
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1cc(Br)ccc1OC.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-4-8(2)12(14)10-7-9(13)5-6-11(10)15-3;/h5-8,12H,4,14H2,1-3H3;1H/t8?,12-;/m0./s1
InChIKeyVLYYRQPLVGXBLH-COSMAPIXSA-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

(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-amine
CID 43149088
1-(5-bromo-2-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 116934007
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
CID 171198644
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
1-(5-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 79742752
(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312925
1-(2,4-dibromophenyl)-2-methylbutan-1-amine
CID 107946440
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride (CID 171221153) is (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1cc(Br)ccc1OC.Cl.
What is the InChIKey of (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
The InChIKey is VLYYRQPLVGXBLH-COSMAPIXSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c1-4-8(2)12(14)10-7-9(13)5-6-11(10)15-3;/h5-8,12H,4,14H2,1-3H3;1H/t8?,12-;/m0./s1.
What are the key properties of (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride?
(1S)-1-(5-bromo-2-methoxyphenyl)-2-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 (1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171221153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).