N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine

C12H18BrNO3 — CID 65365362

IUPACN-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCOC)c(OC)c1
InChIInChI=1S/C12H18BrNO3/c1-4-14-7-9-5-10(13)12(17-8-15-2)11(6-9)16-3/h5-6,14H,4,7-8H2,1-3H3
InChIKeyIKOUWWZJTTWXRU-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.55
Rot. Bonds7

About N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine

N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine (PubChem CID 65365362) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
PubChem CID65365362
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC NameN-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCOC)c(OC)c1
InChIInChI=1S/C12H18BrNO3/c1-4-14-7-9-5-10(13)12(17-8-15-2)11(6-9)16-3/h5-6,14H,4,7-8H2,1-3H3
InChIKeyIKOUWWZJTTWXRU-UHFFFAOYSA-N
XLogP2.55
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
N-[(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)methyl]ethanamine
CID 55028387
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine (CID 65365362) is N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine is CCNCc1cc(Br)c(OCOC)c(OC)c1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine?
The InChIKey is IKOUWWZJTTWXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-4-14-7-9-5-10(13)12(17-8-15-2)11(6-9)16-3/h5-6,14H,4,7-8H2,1-3H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine?
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine has a molecular weight of 304.18 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 65365362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).