(2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride

C9H13BrClNO2 — CID 50988584

IUPAC(2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride
SMILESCOc1cc(Br)c(CN)cc1OC.Cl
InChIInChI=1S/C9H12BrNO2.ClH/c1-12-8-3-6(5-11)7(10)4-9(8)13-2;/h3-4H,5,11H2,1-2H3;1H
InChIKeyYTUGVGNECAARQQ-UHFFFAOYSA-N
MW282.56 g/mol
LogP2.35
Rot. Bonds3

About (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride

(2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride (PubChem CID 50988584) has the molecular formula C9H13BrClNO2 and a molecular weight of 282.56 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride
PubChem CID50988584
Molecular FormulaC9H13BrClNO2
Molecular Weight282.56 g/mol
Exact Mass280.98
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride
SMILESCOc1cc(Br)c(CN)cc1OC.Cl
InChIInChI=1S/C9H12BrNO2.ClH/c1-12-8-3-6(5-11)7(10)4-9(8)13-2;/h3-4H,5,11H2,1-2H3;1H
InChIKeyYTUGVGNECAARQQ-UHFFFAOYSA-N
XLogP2.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride (CID 50988584) is (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride is COc1cc(Br)c(CN)cc1OC.Cl.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride?
The InChIKey is YTUGVGNECAARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2.ClH/c1-12-8-3-6(5-11)7(10)4-9(8)13-2;/h3-4H,5,11H2,1-2H3;1H.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride?
(2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride has a molecular weight of 282.56 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 50988584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).