N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine

C16H19Br2NO — CID 114330770

IUPACN-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)c(C)c1)c1occc1Br
InChIInChI=1S/C16H19Br2NO/c1-4-6-19-15(16-13(17)5-7-20-16)12-8-10(2)14(18)11(3)9-12/h5,7-9,15,19H,4,6H2,1-3H3
InChIKeyLBOWIWYPYHTTDG-UHFFFAOYSA-N
MW401.14 g/mol
LogP5.51
Rot. Bonds5

About N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine

N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine (PubChem CID 114330770) has the molecular formula C16H19Br2NO and a molecular weight of 401.14 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
PubChem CID114330770
Molecular FormulaC16H19Br2NO
Molecular Weight401.14 g/mol
Exact Mass398.98
IUPAC NameN-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)c(C)c1)c1occc1Br
InChIInChI=1S/C16H19Br2NO/c1-4-6-19-15(16-13(17)5-7-20-16)12-8-10(2)14(18)11(3)9-12/h5,7-9,15,19H,4,6H2,1-3H3
InChIKeyLBOWIWYPYHTTDG-UHFFFAOYSA-N
XLogP5.51
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.14
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromofuran-2-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 115861594
N-[(3-bromofuran-2-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 115861666
N-[(3-bromofuran-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 63941663
N-[(3-bromofuran-2-yl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105150670
N-[(3-bromofuran-2-yl)-naphthalen-2-ylmethyl]propan-1-amine
CID 63942460
N-[(4-bromo-2-chlorophenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 115861234
N-[(4-bromo-3,5-dimethylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 114330791
N-[(3-bromofuran-2-yl)-(5-ethylfuran-2-yl)methyl]propan-1-amine
CID 115861459
N-[(3-bromofuran-2-yl)-(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 106692103
N-[(3-bromofuran-2-yl)-(3-bromophenyl)methyl]ethanamine
CID 63943224
N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N-[(2-bromofuran-3-yl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 106851661

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine (CID 114330770) is N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Br)c(C)c1)c1occc1Br.
What is the InChIKey of N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine?
The InChIKey is LBOWIWYPYHTTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NO/c1-4-6-19-15(16-13(17)5-7-20-16)12-8-10(2)14(18)11(3)9-12/h5,7-9,15,19H,4,6H2,1-3H3.
What are the key properties of N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine?
N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine has a molecular weight of 401.14 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethylphenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114330770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).