N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine

C16H22BrNO — CID 107725506

IUPACN-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1oc2cc(C)c(Br)c(C)c2c1C
InChIInChI=1S/C16H22BrNO/c1-6-7-18-12(5)16-11(4)14-10(3)15(17)9(2)8-13(14)19-16/h8,12,18H,6-7H2,1-5H3
InChIKeyKQOGYCMLBVCUSL-UHFFFAOYSA-N
MW324.26 g/mol
LogP5.18
Rot. Bonds4

About N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine

N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine (PubChem CID 107725506) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine
PubChem CID107725506
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1oc2cc(C)c(Br)c(C)c2c1C
InChIInChI=1S/C16H22BrNO/c1-6-7-18-12(5)16-11(4)14-10(3)15(17)9(2)8-13(14)19-16/h8,12,18H,6-7H2,1-5H3
InChIKeyKQOGYCMLBVCUSL-UHFFFAOYSA-N
XLogP5.18
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 43754997
N-[1-(5-bromo-3,7-dimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63398521
N-[1-(5-iodo-3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63398602
N-[1-(5-tert-butyl-3,7-dimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63398943
N-[1-(2-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 107984713
N-[1-(7-iodo-3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 55185952
1-(5-bromo-4,6-dimethyl-1-benzofuran-2-yl)-N-ethylpropan-1-amine
CID 107727166
1-(4-bromo-3,5-dimethylphenyl)-N-propylpropan-1-amine
CID 114330802
N-[1-(7-bromo-5-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 65438613
2-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]-N-propylacetamide
CID 43777777
1-(4-bromo-3,5-dimethylphenyl)-3-methyl-N-propylpentan-1-amine
CID 114330805
N-[1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
CID 102764194

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine (CID 107725506) is N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine is CCCNC(C)c1oc2cc(C)c(Br)c(C)c2c1C.
What is the InChIKey of N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine?
The InChIKey is KQOGYCMLBVCUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-6-7-18-12(5)16-11(4)14-10(3)15(17)9(2)8-13(14)19-16/h8,12,18H,6-7H2,1-5H3.
What are the key properties of N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine?
N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-3,4,6-trimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107725506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).