3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine

C13H20BrNO2 — CID 117486791

IUPAC3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
SMILESCCOc1cc(OC)c(Br)cc1C(C)CCN
InChIInChI=1S/C13H20BrNO2/c1-4-17-12-8-13(16-3)11(14)7-10(12)9(2)5-6-15/h7-9H,4-6,15H2,1-3H3
InChIKeyFECVEIWXDVVRBA-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.31
Rot. Bonds6

About 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine

3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine (PubChem CID 117486791) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
PubChem CID117486791
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
SMILESCCOc1cc(OC)c(Br)cc1C(C)CCN
InChIInChI=1S/C13H20BrNO2/c1-4-17-12-8-13(16-3)11(14)7-10(12)9(2)5-6-15/h7-9H,4-6,15H2,1-3H3
InChIKeyFECVEIWXDVVRBA-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-aminobutan-2-yl)-4-bromo-5-methoxyphenol
CID 117437677
3-(2,4-dimethoxy-5-propan-2-ylphenyl)butan-1-amine
CID 117382187
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
2-(5-bromo-2-fluoro-4-methoxyphenyl)propan-1-amine
CID 84806984
1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol
CID 83925936
3-(2-ethoxy-6-methoxyphenyl)butan-1-amine
CID 117320562
3-(2-ethoxy-3,4-dimethoxyphenyl)butan-1-amine
CID 117386607
1-bromo-2,4-diethoxy-5-pent-4-yn-2-ylbenzene
CID 83934160
3-amino-1-(5-bromo-2-fluoro-4-methoxyphenyl)propan-1-ol
CID 84714748
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine?
The IUPAC name of 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine (CID 117486791) is 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine?
The canonical SMILES for 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine is CCOc1cc(OC)c(Br)cc1C(C)CCN.
What is the InChIKey of 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine?
The InChIKey is FECVEIWXDVVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-17-12-8-13(16-3)11(14)7-10(12)9(2)5-6-15/h7-9H,4-6,15H2,1-3H3.
What are the key properties of 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine?
3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 117486791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).