1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine

C15H22BrNO2 — CID 66038772

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

About 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine

1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine (PubChem CID 66038772) 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-methylidenebutoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
PubChem CID66038772
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
SMILESC=C(CC)COc1c(Br)cc(CC(C)N)cc1OC
InChIInChI=1S/C15H22BrNO2/c1-5-10(2)9-19-15-13(16)7-12(6-11(3)17)8-14(15)18-4/h7-8,11H,2,5-6,9,17H2,1,3-4H3
InChIKeyQBGUOWOVCPFPLL-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-[3-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66039492
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664
methyl 2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 60906356
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
1-[3-ethoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66039251
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 65459301
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 60906449

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine (CID 66038772) is 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine is C=C(CC)COc1c(Br)cc(CC(C)N)cc1OC.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine?
The InChIKey is QBGUOWOVCPFPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-10(2)9-19-15-13(16)7-12(6-11(3)17)8-14(15)18-4/h7-8,11H,2,5-6,9,17H2,1,3-4H3.
What are the key properties of 1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine?
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-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-methylidenebutoxy)phenyl]propan-2-amine is sourced from PubChem (CID 66038772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).