N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine

C12H18BrNO3 — CID 96709381

IUPACN-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCCNCc1cc(Br)c(OC)c(OC)c1OC
InChIInChI=1S/C12H18BrNO3/c1-5-14-7-8-6-9(13)11(16-3)12(17-4)10(8)15-2/h6,14H,5,7H2,1-4H3
InChIKeyNYSAXXUASSTHMO-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.58
Rot. Bonds6

About N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine

N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine (PubChem CID 96709381) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine
PubChem CID96709381
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC NameN-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCCNCc1cc(Br)c(OC)c(OC)c1OC
InChIInChI=1S/C12H18BrNO3/c1-5-14-7-8-6-9(13)11(16-3)12(17-4)10(8)15-2/h6,14H,5,7H2,1-4H3
InChIKeyNYSAXXUASSTHMO-UHFFFAOYSA-N
XLogP2.58
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine 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

1-(5-bromo-2,3,4-trimethoxyphenyl)-N-methylmethanamine
CID 96709380
3-(5-bromo-2,3,4-trimethoxyphenyl)propane-1-thiol
CID 83925670
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
ethane;N-[(2-methoxy-3,5-dimethylphenyl)methyl]ethanamine;propane
CID 176965315
ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate
CID 60811348
(5-bromo-3,4-dimethoxy-2-methylphenyl)methanol
CID 84710424
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61209102
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224145
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)acetic acid
CID 117466771

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine (CID 96709381) is N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine is CCNCc1cc(Br)c(OC)c(OC)c1OC.
What is the InChIKey of N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is NYSAXXUASSTHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-5-14-7-8-6-9(13)11(16-3)12(17-4)10(8)15-2/h6,14H,5,7H2,1-4H3.
What are the key properties of N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine?
N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 304.18 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3,4-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 96709381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).