1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol

C13H20BrNO4 — CID 63929810

IUPAC1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
SMILESCCOc1cc(CN)cc(Br)c1OCC(O)COC
InChIInChI=1S/C13H20BrNO4/c1-3-18-12-5-9(6-15)4-11(14)13(12)19-8-10(16)7-17-2/h4-5,10,16H,3,6-8,15H2,1-2H3
InChIKeyPYKJFWHUCTXGQB-UHFFFAOYSA-N
MW334.21 g/mol
LogP1.69
Rot. Bonds8

About 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol

1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol (PubChem CID 63929810) has the molecular formula C13H20BrNO4 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
PubChem CID63929810
Molecular FormulaC13H20BrNO4
Molecular Weight334.21 g/mol
Exact Mass333.06
IUPAC Name1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
SMILESCCOc1cc(CN)cc(Br)c1OCC(O)COC
InChIInChI=1S/C13H20BrNO4/c1-3-18-12-5-9(6-15)4-11(14)13(12)19-8-10(16)7-17-2/h4-5,10,16H,3,6-8,15H2,1-2H3
InChIKeyPYKJFWHUCTXGQB-UHFFFAOYSA-N
XLogP1.69
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol 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

[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-butoxypropan-2-ol
CID 107741471
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
CID 82850862
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899803
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
CID 107006117
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]butanoic acid
CID 64667110
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
CID 82834671

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol (CID 63929810) is 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol is CCOc1cc(CN)cc(Br)c1OCC(O)COC.
What is the InChIKey of 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol?
The InChIKey is PYKJFWHUCTXGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4/c1-3-18-12-5-9(6-15)4-11(14)13(12)19-8-10(16)7-17-2/h4-5,10,16H,3,6-8,15H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol?
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol has a molecular weight of 334.21 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 63929810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).