[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine

C13H12Cl3NO2 — CID 55077682

IUPAC[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine
SMILESCc1cc(COc2cc(Cl)c(Cl)cc2Cl)oc1CN
InChIInChI=1S/C13H12Cl3NO2/c1-7-2-8(19-13(7)5-17)6-18-12-4-10(15)9(14)3-11(12)16/h2-4H,5-6,17H2,1H3
InChIKeyMPZPPQUFZDGOIJ-UHFFFAOYSA-N
MW320.60 g/mol
LogP4.59
Rot. Bonds4

About [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine

[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine (PubChem CID 55077682) has the molecular formula C13H12Cl3NO2 and a molecular weight of 320.60 g/mol. Its IUPAC name is [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine
PubChem CID55077682
Molecular FormulaC13H12Cl3NO2
Molecular Weight320.60 g/mol
Exact Mass318.99
IUPAC Name[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine
SMILESCc1cc(COc2cc(Cl)c(Cl)cc2Cl)oc1CN
InChIInChI=1S/C13H12Cl3NO2/c1-7-2-8(19-13(7)5-17)6-18-12-4-10(15)9(14)3-11(12)16/h2-4H,5-6,17H2,1H3
InChIKeyMPZPPQUFZDGOIJ-UHFFFAOYSA-N
XLogP4.59
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 54.59
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

[5-[(2-chloro-5-methylphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 62484281
[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine
CID 62452165
[5-[(5-bromo-2-methylphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 107286140
[5-[(3,5-difluorophenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 62783793
[5-(ethoxymethyl)-3-methylfuran-2-yl]methanamine
CID 62445439
[5-[(3,4-difluorophenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 55077160
[5-[(3-ethoxyphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 62440838
1-[5-[(2-chloro-4-fluorophenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 62450823
N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 63495955
N-[[5-[(2,4-dichlorophenoxy)methyl]-3-methylfuran-2-yl]methyl]cyclopropanamine
CID 62460285
[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
CID 107661009
[5-[(4-bromophenyl)methoxymethyl]-3-methylfuran-2-yl]methanamine
CID 82831775

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine?
The IUPAC name of [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine (CID 55077682) is [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine.
What is the SMILES notation for [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine?
The canonical SMILES for [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine is Cc1cc(COc2cc(Cl)c(Cl)cc2Cl)oc1CN.
What is the InChIKey of [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine?
The InChIKey is MPZPPQUFZDGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO2/c1-7-2-8(19-13(7)5-17)6-18-12-4-10(15)9(14)3-11(12)16/h2-4H,5-6,17H2,1H3.
What are the key properties of [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine?
[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine has a molecular weight of 320.60 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine is sourced from PubChem (CID 55077682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).