1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine

C15H22BrNO3 — CID 60907286

IUPAC1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine
SMILESC=C(Br)COc1c(OC)cc(CC(N)CC)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-5-12(17)6-11-7-13(18-3)15(14(8-11)19-4)20-9-10(2)16/h7-8,12H,2,5-6,9,17H2,1,3-4H3
InChIKeyFQTAVBJPQYNKRQ-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.27
Rot. Bonds8

About 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine

1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine (PubChem CID 60907286) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine
PubChem CID60907286
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine
SMILESC=C(Br)COc1c(OC)cc(CC(N)CC)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-5-12(17)6-11-7-13(18-3)15(14(8-11)19-4)20-9-10(2)16/h7-8,12H,2,5-6,9,17H2,1,3-4H3
InChIKeyFQTAVBJPQYNKRQ-UHFFFAOYSA-N
XLogP3.27
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
CID 54929465
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434
1-(4-ethoxy-3,5-dimethoxyphenyl)butan-2-amine
CID 60907779
1-[4-(2-bromoprop-2-enoxy)phenyl]butan-2-amine
CID 60907565
4-(2-aminobutyl)-2-fluoro-6-methoxyphenol;hydrochloride
CID 170889186
[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methanol
CID 60873214
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66038772
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
ethyl 2-[4-(2-aminobutyl)-2-methoxyphenoxy]acetate
CID 60906795
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-(3,4,5-trimethoxyphenyl)pentan-2-amine
CID 3051170
N-[[4-(2-bromoprop-2-enoxy)-3-chloro-5-methoxyphenyl]methyl]propan-2-amine
CID 60879295

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine?
The IUPAC name of 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine (CID 60907286) is 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine is C=C(Br)COc1c(OC)cc(CC(N)CC)cc1OC.
What is the InChIKey of 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine?
The InChIKey is FQTAVBJPQYNKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-5-12(17)6-11-7-13(18-3)15(14(8-11)19-4)20-9-10(2)16/h7-8,12H,2,5-6,9,17H2,1,3-4H3.
What are the key properties of 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine?
1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine has a molecular weight of 344.25 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine is sourced from PubChem (CID 60907286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).