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

C16H19BrClNO — CID 63503979

IUPACN-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Cl)c1cc(C)oc1C
InChIInChI=1S/C16H19BrClNO/c1-4-7-19-16(13-8-10(2)20-11(13)3)14-9-12(17)5-6-15(14)18/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyOBPSSGALECMTPG-UHFFFAOYSA-N
MW356.69 g/mol
LogP5.40
Rot. Bonds5

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

N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (PubChem CID 63503979) has the molecular formula C16H19BrClNO and a molecular weight of 356.69 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
PubChem CID63503979
Molecular FormulaC16H19BrClNO
Molecular Weight356.69 g/mol
Exact Mass355.03
IUPAC NameN-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1Cl)c1cc(C)oc1C
InChIInChI=1S/C16H19BrClNO/c1-4-7-19-16(13-8-10(2)20-11(13)3)14-9-12(17)5-6-15(14)18/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyOBPSSGALECMTPG-UHFFFAOYSA-N
XLogP5.40
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503981
N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63502105
N-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397007
N-[(5-bromo-2-chlorophenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115828061
N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(2,5-dimethylfuran-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63047740
N-[(2,5-dimethylfuran-3-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496090
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412
N-[(3-chloro-4-fluorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 82875567
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(5-bromo-2-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858618
N-[bis(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497710

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (CID 63503979) is N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1Cl)c1cc(C)oc1C.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is OBPSSGALECMTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO/c1-4-7-19-16(13-8-10(2)20-11(13)3)14-9-12(17)5-6-15(14)18/h5-6,8-9,16,19H,4,7H2,1-3H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine has a molecular weight of 356.69 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 63503979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).