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

C13H12Cl3NO2 — CID 62452165

IUPAC[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine
SMILESCc1oc(COc2cc(Cl)c(Cl)cc2Cl)cc1CN
InChIInChI=1S/C13H12Cl3NO2/c1-7-8(5-17)2-9(19-7)6-18-13-4-11(15)10(14)3-12(13)16/h2-4H,5-6,17H2,1H3
InChIKeyYFULSVIQLKVQSO-UHFFFAOYSA-N
MW320.60 g/mol
LogP4.59
Rot. Bonds4

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

[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine (PubChem CID 62452165) has the molecular formula C13H12Cl3NO2 and a molecular weight of 320.60 g/mol. Its IUPAC name is [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine
PubChem CID62452165
Molecular FormulaC13H12Cl3NO2
Molecular Weight320.60 g/mol
Exact Mass318.99
IUPAC Name[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine
SMILESCc1oc(COc2cc(Cl)c(Cl)cc2Cl)cc1CN
InChIInChI=1S/C13H12Cl3NO2/c1-7-8(5-17)2-9(19-7)6-18-13-4-11(15)10(14)3-12(13)16/h2-4H,5-6,17H2,1H3
InChIKeyYFULSVIQLKVQSO-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-chlorophenoxy)methyl]-2-methylfuran-3-yl]methanamine
CID 62453737
[3-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methanamine
CID 55077682
[5-[(4-chloro-2-methylphenoxy)methyl]-2-methylfuran-3-yl]methanamine
CID 62460326
[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methanamine
CID 107661009
[5-[(4-tert-butyl-2-methylphenoxy)methyl]-2-methylfuran-3-yl]methanamine
CID 62486073
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
CID 107661115
[5-[(2-chloro-5-methylphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 62484281
[2-methyl-5-(pyridin-3-yloxymethyl)furan-3-yl]methanamine
CID 62449563
[2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]furan-3-yl]methanamine
CID 62441296
[4-[(2,5-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methanamine
CID 62452684
[2-methoxy-5-[(2,4,5-trichlorophenoxy)methyl]phenyl]methanamine
CID 65338310
[5-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-2-methylfuran-3-yl]methanamine
CID 62452781

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine?
The IUPAC name of [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine (CID 62452165) is [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine.
What is the SMILES notation for [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine?
The canonical SMILES for [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine is Cc1oc(COc2cc(Cl)c(Cl)cc2Cl)cc1CN.
What is the InChIKey of [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine?
The InChIKey is YFULSVIQLKVQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO2/c1-7-8(5-17)2-9(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 [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine?
[2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-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 [2-methyl-5-[(2,4,5-trichlorophenoxy)methyl]furan-3-yl]methanamine is sourced from PubChem (CID 62452165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).