N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine

C16H19ClFNO — CID 82875567

IUPACN-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Cl)c1)c1cc(C)oc1C
InChIInChI=1S/C16H19ClFNO/c1-4-7-19-16(13-8-10(2)20-11(13)3)12-5-6-15(18)14(17)9-12/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyOTNDWEZBCWVYFD-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.78
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine

N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (PubChem CID 82875567) has the molecular formula C16H19ClFNO and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
PubChem CID82875567
Molecular FormulaC16H19ClFNO
Molecular Weight295.79 g/mol
Exact Mass295.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Cl)c1)c1cc(C)oc1C
InChIInChI=1S/C16H19ClFNO/c1-4-7-19-16(13-8-10(2)20-11(13)3)12-5-6-15(18)14(17)9-12/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyOTNDWEZBCWVYFD-UHFFFAOYSA-N
XLogP4.78
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 82874215
N-[(3-chloro-4-fluorophenyl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 63418754
N-[(2,6-difluoro-3-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 82797631
N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63502105
N-[(2,5-dimethylfuran-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63047740
N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503979
N-[(3-chloro-4-fluorophenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 63155972
N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 63087158
N-[(4-chlorophenyl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302959
N-[(3-chloro-4-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 81154611
N-[2,3-dihydro-1-benzofuran-5-yl-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 43495424
N-[(4-chlorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63414114

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (CID 82875567) is N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(Cl)c1)c1cc(C)oc1C.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is OTNDWEZBCWVYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO/c1-4-7-19-16(13-8-10(2)20-11(13)3)12-5-6-15(18)14(17)9-12/h5-6,8-9,16,19H,4,7H2,1-3H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 82875567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).