N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine

C16H19Cl2NO — CID 63502105

IUPACN-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)oc1C)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H19Cl2NO/c1-4-8-19-16(13-9-10(2)20-11(13)3)12-6-5-7-14(17)15(12)18/h5-7,9,16,19H,4,8H2,1-3H3
InChIKeyKHGRITWPNGYMCO-UHFFFAOYSA-N
MW312.24 g/mol
LogP5.29
Rot. Bonds5

About N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine

N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (PubChem CID 63502105) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
PubChem CID63502105
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC NameN-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)oc1C)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H19Cl2NO/c1-4-8-19-16(13-9-10(2)20-11(13)3)12-6-5-7-14(17)15(12)18/h5-7,9,16,19H,4,8H2,1-3H3
InChIKeyKHGRITWPNGYMCO-UHFFFAOYSA-N
XLogP5.29
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.24
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-dichlorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790416
N-[2-(2,6-dichlorophenyl)-1-(2,5-dimethylfuran-3-yl)ethyl]propan-1-amine
CID 115830226
N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503979
N-[(2-chloro-3-fluorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851234
N-[(2,5-dimethylfuran-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63047740
N-[2-(2-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)ethyl]propan-1-amine
CID 63504146
N-[(2,5-dimethylfuran-3-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496090
N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 82875567
N-[(2,3-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494394
N-[(2,3-dichlorophenyl)-pyridin-4-ylmethyl]propan-1-amine
CID 62790171
N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503981
N-[(3-chloro-4-pyridinyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141874

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (CID 63502105) is N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1cc(C)oc1C)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is KHGRITWPNGYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO/c1-4-8-19-16(13-9-10(2)20-11(13)3)12-6-5-7-14(17)15(12)18/h5-7,9,16,19H,4,8H2,1-3H3.
What are the key properties of N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine has a molecular weight of 312.24 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 63502105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).