N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine

C15H24BrNO3 — CID 61170090

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
SMILESCCCCOCCNCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C15H24BrNO3/c1-4-5-7-20-8-6-17-11-12-9-13(16)15(19-3)14(10-12)18-2/h9-10,17H,4-8,11H2,1-3H3
InChIKeyBDHXPYITRUSNTC-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.37
Rot. Bonds10

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine (PubChem CID 61170090) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
PubChem CID61170090
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
SMILESCCCCOCCNCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C15H24BrNO3/c1-4-5-7-20-8-6-17-11-12-9-13(16)15(19-3)14(10-12)18-2/h9-10,17H,4-8,11H2,1-3H3
InChIKeyBDHXPYITRUSNTC-UHFFFAOYSA-N
XLogP3.37
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080764
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632780
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine (CID 61170090) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine is CCCCOCCNCc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine?
The InChIKey is BDHXPYITRUSNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-4-5-7-20-8-6-17-11-12-9-13(16)15(19-3)14(10-12)18-2/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine has a molecular weight of 346.27 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine is sourced from PubChem (CID 61170090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).