N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine

C18H18BrNO — CID 80700601

IUPACN-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine
SMILESCCC(NCc1coc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO/c1-2-17(13-7-9-15(19)10-8-13)20-11-14-12-21-18-6-4-3-5-16(14)18/h3-10,12,17,20H,2,11H2,1H3
InChIKeyLKOCMIZMEVOZIS-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.44
Rot. Bonds5

About N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine

N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine (PubChem CID 80700601) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine
PubChem CID80700601
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC NameN-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine
SMILESCCC(NCc1coc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO/c1-2-17(13-7-9-15(19)10-8-13)20-11-14-12-21-18-6-4-3-5-16(14)18/h3-10,12,17,20H,2,11H2,1H3
InChIKeyLKOCMIZMEVOZIS-UHFFFAOYSA-N
XLogP5.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 81354686
N-(1-benzofuran-3-ylmethyl)but-3-yn-2-amine
CID 114414908
2-(1-benzofuran-3-ylmethylamino)propanenitrile
CID 115130217
N-(1-benzofuran-3-ylmethyl)-1-phenylpropan-2-amine
CID 80700525
1-(4-bromophenyl)-N-(1,2-oxazol-5-ylmethyl)propan-1-amine
CID 103605430
1-(4-bromophenyl)-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 60664059
N-(1-benzofuran-3-ylmethyl)-1-ethoxy-3-methylbutan-2-amine
CID 103271001
N-(1-benzofuran-3-ylmethyl)-1-(5-methylthiophen-2-yl)propan-2-amine
CID 80703134
2-N-(1-benzofuran-3-ylmethyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 80701303
N-(1-benzofuran-3-ylmethyl)pent-4-yn-2-amine
CID 115750447
N-(1-benzofuran-3-ylmethyl)-1-methoxypentan-2-amine
CID 80702779
1-(1-benzofuran-3-yl)butan-2-amine
CID 80702281

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine (CID 80700601) is N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine is CCC(NCc1coc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine?
The InChIKey is LKOCMIZMEVOZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-2-17(13-7-9-15(19)10-8-13)20-11-14-12-21-18-6-4-3-5-16(14)18/h3-10,12,17,20H,2,11H2,1H3.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine?
N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine has a molecular weight of 344.25 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-1-(4-bromophenyl)propan-1-amine is sourced from PubChem (CID 80700601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).