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

C16H19Cl2NO2 — CID 63496300

IUPACN-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine
SMILESCc1oc(CNC(C)C)cc1COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c1-10(2)19-8-16-4-12(11(3)21-16)9-20-15-6-13(17)5-14(18)7-15/h4-7,10,19H,8-9H2,1-3H3
InChIKeyKDUCKUOZECQXPU-UHFFFAOYSA-N
MW328.24 g/mol
LogP4.97
Rot. Bonds6

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

N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine (PubChem CID 63496300) has the molecular formula C16H19Cl2NO2 and a molecular weight of 328.24 g/mol. Its IUPAC name is N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine
PubChem CID63496300
Molecular FormulaC16H19Cl2NO2
Molecular Weight328.24 g/mol
Exact Mass327.08
IUPAC NameN-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine
SMILESCc1oc(CNC(C)C)cc1COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H19Cl2NO2/c1-10(2)19-8-16-4-12(11(3)21-16)9-20-15-6-13(17)5-14(18)7-15/h4-7,10,19H,8-9H2,1-3H3
InChIKeyKDUCKUOZECQXPU-UHFFFAOYSA-N
XLogP4.97
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine (CID 63496300) is N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine is Cc1oc(CNC(C)C)cc1COc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine?
The InChIKey is KDUCKUOZECQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2/c1-10(2)19-8-16-4-12(11(3)21-16)9-20-15-6-13(17)5-14(18)7-15/h4-7,10,19H,8-9H2,1-3H3.
What are the key properties of N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine?
N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine has a molecular weight of 328.24 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 63496300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).