5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine

C16H23Br2NO2 — CID 22006831

IUPAC5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine
SMILESCc1cc(OCC=C(Br)Br)cc(C)c1OCCCCCN
InChIInChI=1S/C16H23Br2NO2/c1-12-10-14(20-9-6-15(17)18)11-13(2)16(12)21-8-5-3-4-7-19/h6,10-11H,3-5,7-9,19H2,1-2H3
InChIKeyMGIHMKYASOOECC-UHFFFAOYSA-N
MW421.17 g/mol
LogP4.82
Rot. Bonds9

About 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine

5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine (PubChem CID 22006831) has the molecular formula C16H23Br2NO2 and a molecular weight of 421.17 g/mol. Its IUPAC name is 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine.

Molecular Properties

Compound Name5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine
PubChem CID22006831
Molecular FormulaC16H23Br2NO2
Molecular Weight421.17 g/mol
Exact Mass419.01
IUPAC Name5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine
SMILESCc1cc(OCC=C(Br)Br)cc(C)c1OCCCCCN
InChIInChI=1S/C16H23Br2NO2/c1-12-10-14(20-9-6-15(17)18)11-13(2)16(12)21-8-5-3-4-7-19/h6,10-11H,3-5,7-9,19H2,1-2H3
InChIKeyMGIHMKYASOOECC-UHFFFAOYSA-N
XLogP4.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.17
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanamine
CID 22006770
3-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]propan-1-amine
CID 22006787
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
2-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]ethanamine
CID 22006865
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
CID 22964038
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
CID 18429754
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964013
4-(5-aminopentoxy)-2-methylaniline
CID 164576762
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973
2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene
CID 54485733

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine?
The IUPAC name of 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine (CID 22006831) is 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine.
What is the SMILES notation for 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine?
The canonical SMILES for 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine is Cc1cc(OCC=C(Br)Br)cc(C)c1OCCCCCN.
What is the InChIKey of 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine?
The InChIKey is MGIHMKYASOOECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO2/c1-12-10-14(20-9-6-15(17)18)11-13(2)16(12)21-8-5-3-4-7-19/h6,10-11H,3-5,7-9,19H2,1-2H3.
What are the key properties of 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine?
5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine has a molecular weight of 421.17 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethylphenoxy]pentan-1-amine is sourced from PubChem (CID 22006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).