N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride

C13H21BrClNO — CID 16682467

IUPACN-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride
SMILESCCOc1ccc(Br)cc1CN(CC)CC.Cl
InChIInChI=1S/C13H20BrNO.ClH/c1-4-15(5-2)10-11-9-12(14)7-8-13(11)16-6-3;/h7-9H,4-6,10H2,1-3H3;1H
InChIKeyCIMKAKIJHZAKKP-UHFFFAOYSA-N
MW322.67 g/mol
LogP4.11
Rot. Bonds6

About N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride

N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride (PubChem CID 16682467) has the molecular formula C13H21BrClNO and a molecular weight of 322.67 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride
PubChem CID16682467
Molecular FormulaC13H21BrClNO
Molecular Weight322.67 g/mol
Exact Mass321.05
IUPAC NameN-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride
SMILESCCOc1ccc(Br)cc1CN(CC)CC.Cl
InChIInChI=1S/C13H20BrNO.ClH/c1-4-15(5-2)10-11-9-12(14)7-8-13(11)16-6-3;/h7-9H,4-6,10H2,1-3H3;1H
InChIKeyCIMKAKIJHZAKKP-UHFFFAOYSA-N
XLogP4.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride (CID 16682467) is N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride is CCOc1ccc(Br)cc1CN(CC)CC.Cl.
What is the InChIKey of N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride?
The InChIKey is CIMKAKIJHZAKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO.ClH/c1-4-15(5-2)10-11-9-12(14)7-8-13(11)16-6-3;/h7-9H,4-6,10H2,1-3H3;1H.
What are the key properties of N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride?
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride has a molecular weight of 322.67 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine;hydrochloride is sourced from PubChem (CID 16682467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).