1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine

C15H22BrNO2 — CID 54929434

IUPAC1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
SMILESC=C(C)COc1c(Br)cc(CC(N)CC)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-5-12(17)6-11-7-13(16)15(14(8-11)18-4)19-9-10(2)3/h7-8,12H,2,5-6,9,17H2,1,3-4H3
InChIKeyVXBRVQOEXQCCEU-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.69
Rot. Bonds7

About 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine

1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine (PubChem CID 54929434) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
PubChem CID54929434
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
SMILESC=C(C)COc1c(Br)cc(CC(N)CC)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-5-12(17)6-11-7-13(16)15(14(8-11)18-4)19-9-10(2)3/h7-8,12H,2,5-6,9,17H2,1,3-4H3
InChIKeyVXBRVQOEXQCCEU-UHFFFAOYSA-N
XLogP3.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-bromoprop-2-enoxy)-3,5-dimethoxyphenyl]butan-2-amine
CID 60907286
2-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 54931058
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
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-(4-ethoxy-3,5-dimethoxyphenyl)butan-2-amine
CID 60907779
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
1-[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]butan-2-amine
CID 54929465
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine (CID 54929434) is 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine is C=C(C)COc1c(Br)cc(CC(N)CC)cc1OC.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine?
The InChIKey is VXBRVQOEXQCCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-12(17)6-11-7-13(16)15(14(8-11)18-4)19-9-10(2)3/h7-8,12H,2,5-6,9,17H2,1,3-4H3.
What are the key properties of 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine?
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine is sourced from PubChem (CID 54929434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).