N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride

C13H21BrClNO3 — CID 17295767

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
SMILESCCOc1cc(CNCCOC)cc(Br)c1OC.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-4-18-12-8-10(9-15-5-6-16-2)7-11(14)13(12)17-3;/h7-8,15H,4-6,9H2,1-3H3;1H
InChIKeyIZCTVWVSTMHSMB-UHFFFAOYSA-N
MW354.67 g/mol
LogP3.01
Rot. Bonds8

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride (PubChem CID 17295767) has the molecular formula C13H21BrClNO3 and a molecular weight of 354.67 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
PubChem CID17295767
Molecular FormulaC13H21BrClNO3
Molecular Weight354.67 g/mol
Exact Mass353.04
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
SMILESCCOc1cc(CNCCOC)cc(Br)c1OC.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-4-18-12-8-10(9-15-5-6-16-2)7-11(14)13(12)17-3;/h7-8,15H,4-6,9H2,1-3H3;1H
InChIKeyIZCTVWVSTMHSMB-UHFFFAOYSA-N
XLogP3.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
N-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride (CID 17295767) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride is CCOc1cc(CNCCOC)cc(Br)c1OC.Cl.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride?
The InChIKey is IZCTVWVSTMHSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3.ClH/c1-4-18-12-8-10(9-15-5-6-16-2)7-11(14)13(12)17-3;/h7-8,15H,4-6,9H2,1-3H3;1H.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride has a molecular weight of 354.67 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride is sourced from PubChem (CID 17295767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).