[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine

C13H12BrCl2NO2 — CID 107661009

IUPAC[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
SMILESCc1oc(CN)cc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2NO2/c1-7-8(2-9(5-17)19-7)6-18-13-4-11(15)10(14)3-12(13)16/h2-4H,5-6,17H2,1H3
InChIKeySSJZHHIRLQDXNS-UHFFFAOYSA-N
MW365.05 g/mol
LogP4.70
Rot. Bonds4

About [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine

[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine (PubChem CID 107661009) has the molecular formula C13H12BrCl2NO2 and a molecular weight of 365.05 g/mol. Its IUPAC name is [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine.

Molecular Properties

Compound Name[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
PubChem CID107661009
Molecular FormulaC13H12BrCl2NO2
Molecular Weight365.05 g/mol
Exact Mass362.94
IUPAC Name[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
SMILESCc1oc(CN)cc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2NO2/c1-7-8(2-9(5-17)19-7)6-18-13-4-11(15)10(14)3-12(13)16/h2-4H,5-6,17H2,1H3
InChIKeySSJZHHIRLQDXNS-UHFFFAOYSA-N
XLogP4.70
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.05
LogP ≤ 54.70
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-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
CID 107661115
[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine
CID 62452165
[4-[(2,5-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methanamine
CID 62452684
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
[4-[(2-fluorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
CID 62454744
[2-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656480
[5-methyl-4-[(2-propoxyphenoxy)methyl]furan-2-yl]methanamine
CID 62449992
[5-methyl-4-[[2-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methanamine
CID 62450904
[5-[(2-chlorophenoxy)methyl]-2-methylfuran-3-yl]methanamine
CID 62453737
[5-methyl-4-(prop-2-enoxymethyl)furan-2-yl]methanamine
CID 62442483
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine?
The IUPAC name of [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine (CID 107661009) is [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine.
What is the SMILES notation for [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine?
The canonical SMILES for [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine is Cc1oc(CN)cc1COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine?
The InChIKey is SSJZHHIRLQDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NO2/c1-7-8(2-9(5-17)19-7)6-18-13-4-11(15)10(14)3-12(13)16/h2-4H,5-6,17H2,1H3.
What are the key properties of [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine?
[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine has a molecular weight of 365.05 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine is sourced from PubChem (CID 107661009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).