N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine

C16H19Cl2NO2 — CID 63490951

IUPACN-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2cccc(Cl)c2Cl)c(C)o1
InChIInChI=1S/C16H19Cl2NO2/c1-3-7-19-9-13-8-12(11(2)21-13)10-20-15-6-4-5-14(17)16(15)18/h4-6,8,19H,3,7,9-10H2,1-2H3
InChIKeyWLOBEEPXAJQBCA-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.97
Rot. Bonds7

About N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine

N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine (PubChem CID 63490951) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
PubChem CID63490951
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC NameN-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2cccc(Cl)c2Cl)c(C)o1
InChIInChI=1S/C16H19Cl2NO2/c1-3-7-19-9-13-8-12(11(2)21-13)10-20-15-6-4-5-14(17)16(15)18/h4-6,8,19H,3,7,9-10H2,1-2H3
InChIKeyWLOBEEPXAJQBCA-UHFFFAOYSA-N
XLogP4.97
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.97
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

N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62453502
N-[[5-methyl-4-[(2-methylphenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 62453613
N-[[5-[(2-chlorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62452838
N-[[4-[(3-chloro-4-fluorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 63877651
N-[[5-[(2,3-dimethylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62454363
N-[[5-[(2,5-dichlorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 63496240
N-[[5-[(2,3-difluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 63036291
N-[[4-[(2-fluorophenoxy)methyl]-5-methylfuran-2-yl]methyl]ethanamine
CID 62454234
N-[[4-[(2-chlorophenyl)methoxymethyl]-5-methylfuran-2-yl]methyl]ethanamine
CID 62445515
N-[[5-[(5-fluoro-2-methylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 102986614
N-[[5-methyl-4-[(2-propan-2-ylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62459784
N-[[5-[(4-chloro-3-methylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 63490768

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine (CID 63490951) is N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine is CCCNCc1cc(COc2cccc(Cl)c2Cl)c(C)o1.
What is the InChIKey of N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
The InChIKey is WLOBEEPXAJQBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-3-7-19-9-13-8-12(11(2)21-13)10-20-15-6-4-5-14(17)16(15)18/h4-6,8,19H,3,7,9-10H2,1-2H3.
What are the key properties of N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine has a molecular weight of 328.24 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 63490951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).