(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride

C13H19BrClNO2 — CID 171234340

IUPAC(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
SMILESCOc1cc([C@@H](N)CC2CC2)c(OC)cc1Br.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-16-12-7-10(14)13(17-2)6-9(12)11(15)5-8-3-4-8;/h6-8,11H,3-5,15H2,1-2H3;1H/t11-;/m0./s1
InChIKeyLOYBXZMPBYECCZ-MERQFXBCSA-N
MW336.66 g/mol
LogP3.69
Rot. Bonds5

About (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride

(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride (PubChem CID 171234340) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
PubChem CID171234340
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride
SMILESCOc1cc([C@@H](N)CC2CC2)c(OC)cc1Br.Cl
InChIInChI=1S/C13H18BrNO2.ClH/c1-16-12-7-10(14)13(17-2)6-9(12)11(15)5-8-3-4-8;/h6-8,11H,3-5,15H2,1-2H3;1H/t11-;/m0./s1
InChIKeyLOYBXZMPBYECCZ-MERQFXBCSA-N
XLogP3.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2,5-dimethoxyphenyl)-2-cycloheptylethanamine
CID 105056685
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-cyclopropylethanamine
CID 103394387
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
4-[(1R)-1-amino-2-cyclopropylethyl]-3-methoxyphenol;hydrochloride
CID 171200749
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171233973
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
2-cyclopropyl-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanamine
CID 69279572
1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103162727
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride (CID 171234340) is (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride is COc1cc([C@@H](N)CC2CC2)c(OC)cc1Br.Cl.
What is the InChIKey of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride?
The InChIKey is LOYBXZMPBYECCZ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18BrNO2.ClH/c1-16-12-7-10(14)13(17-2)6-9(12)11(15)5-8-3-4-8;/h6-8,11H,3-5,15H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride?
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride has a molecular weight of 336.66 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-cyclopropylethanamine;hydrochloride is sourced from PubChem (CID 171234340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).