N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine

C14H17Br2NO2 — CID 79415488

IUPACN-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1cc2c(Br)c(OC)cc(Br)c2o1
InChIInChI=1S/C14H17Br2NO2/c1-4-5-17-8(2)11-6-9-13(16)12(18-3)7-10(15)14(9)19-11/h6-8,17H,4-5H2,1-3H3
InChIKeyJFAVZYJGIHPKIE-UHFFFAOYSA-N
MW391.10 g/mol
LogP5.03
Rot. Bonds5

About N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine

N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine (PubChem CID 79415488) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
PubChem CID79415488
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC NameN-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1cc2c(Br)c(OC)cc(Br)c2o1
InChIInChI=1S/C14H17Br2NO2/c1-4-5-17-8(2)11-6-9-13(16)12(18-3)7-10(15)14(9)19-11/h6-8,17H,4-5H2,1-3H3
InChIKeyJFAVZYJGIHPKIE-UHFFFAOYSA-N
XLogP5.03
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.10
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)propan-1-ol
CID 79415822
N-[1-(7-bromo-5-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 65438613
4,7-dibromo-5-methoxy-1-benzofuran-2-carbaldehyde
CID 79416402
1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 79415328
N-[(4,7-dibromo-3-ethyl-5-methoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843203
1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine
CID 62066577
1-(3-bromo-2,4-dimethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 103523440
1-(4-bromo-2,5-dimethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 105056859
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[1-[4-(4-chloro-3-methoxyphenyl)phenyl]ethyl]propan-1-amine
CID 79699320
N-[1-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62921410
N-[1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 81284443

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine (CID 79415488) is N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine is CCCNC(C)c1cc2c(Br)c(OC)cc(Br)c2o1.
What is the InChIKey of N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine?
The InChIKey is JFAVZYJGIHPKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-4-5-17-8(2)11-6-9-13(16)12(18-3)7-10(15)14(9)19-11/h6-8,17H,4-5H2,1-3H3.
What are the key properties of N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine?
N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine has a molecular weight of 391.10 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,7-dibromo-5-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79415488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).