1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine

C14H14BrCl2NO2 — CID 107656076

IUPAC1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine
SMILESCc1ccc(C(Oc2cc(Cl)c(Br)cc2Cl)C(C)N)o1
InChIInChI=1S/C14H14BrCl2NO2/c1-7-3-4-12(19-7)14(8(2)18)20-13-6-10(16)9(15)5-11(13)17/h3-6,8,14H,18H2,1-2H3
InChIKeyQXPWFEMEKHKBMX-UHFFFAOYSA-N
MW379.08 g/mol
LogP5.12
Rot. Bonds4

About 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine

1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine (PubChem CID 107656076) has the molecular formula C14H14BrCl2NO2 and a molecular weight of 379.08 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine
PubChem CID107656076
Molecular FormulaC14H14BrCl2NO2
Molecular Weight379.08 g/mol
Exact Mass376.96
IUPAC Name1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine
SMILESCc1ccc(C(Oc2cc(Cl)c(Br)cc2Cl)C(C)N)o1
InChIInChI=1S/C14H14BrCl2NO2/c1-7-3-4-12(19-7)14(8(2)18)20-13-6-10(16)9(15)5-11(13)17/h3-6,8,14H,18H2,1-2H3
InChIKeyQXPWFEMEKHKBMX-UHFFFAOYSA-N
XLogP5.12
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.08
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3,5-dimethylphenoxy)-1-(5-methylfuran-2-yl)propan-2-amine
CID 107722833
1-bromo-2,5-dichloro-4-propan-2-yloxybenzene
CID 97057561
1-(4-bromophenyl)-1-(2,4,5-trichlorophenoxy)propan-2-amine
CID 63456970
3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
1-(4-bromo-2,5-dichlorophenoxy)-1-thiophen-2-ylbutan-2-amine
CID 107655935
2-[4-[2-amino-1-(5-methylfuran-2-yl)propoxy]phenyl]ethanol
CID 107708617
2-(4-bromo-2,5-dichlorophenoxy)propanehydrazide
CID 107661601
2-(4-bromo-2,5-dichlorophenoxy)-4-methylpentanoic acid
CID 114282482
(2-bromo-4-chlorophenyl)-(5-methylfuran-2-yl)methanamine
CID 107987483
1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
CID 107661694
2-(4-bromo-2,5-dichlorophenoxy)-3-methylbutanehydrazide
CID 107661616
1-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)propan-2-amine
CID 63461552

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine?
The IUPAC name of 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine (CID 107656076) is 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine is Cc1ccc(C(Oc2cc(Cl)c(Br)cc2Cl)C(C)N)o1.
What is the InChIKey of 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine?
The InChIKey is QXPWFEMEKHKBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NO2/c1-7-3-4-12(19-7)14(8(2)18)20-13-6-10(16)9(15)5-11(13)17/h3-6,8,14H,18H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine?
1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine has a molecular weight of 379.08 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dichlorophenoxy)-1-(5-methylfuran-2-yl)propan-2-amine is sourced from PubChem (CID 107656076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).