[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine

C13H20BrNO3 — CID 113382696

IUPAC[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OCC(C)OC
InChIInChI=1S/C13H20BrNO3/c1-4-17-12-6-10(7-15)5-11(14)13(12)18-8-9(2)16-3/h5-6,9H,4,7-8,15H2,1-3H3
InChIKeySPXUZSRXNAXGGL-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.72
Rot. Bonds7

About [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine

[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine (PubChem CID 113382696) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
PubChem CID113382696
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OCC(C)OC
InChIInChI=1S/C13H20BrNO3/c1-4-17-12-6-10(7-15)5-11(14)13(12)18-8-9(2)16-3/h5-6,9H,4,7-8,15H2,1-3H3
InChIKeySPXUZSRXNAXGGL-UHFFFAOYSA-N
XLogP2.72
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
CID 107006117
1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421470
[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]-5-ethoxyphenyl]methanamine
CID 104796211
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
CID 64667110

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine (CID 113382696) is [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine is CCOc1cc(CN)cc(Br)c1OCC(C)OC.
What is the InChIKey of [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine?
The InChIKey is SPXUZSRXNAXGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-4-17-12-6-10(7-15)5-11(14)13(12)18-8-9(2)16-3/h5-6,9H,4,7-8,15H2,1-3H3.
What are the key properties of [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine?
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine has a molecular weight of 318.21 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine is sourced from PubChem (CID 113382696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).