N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine

C17H17BrN2O — CID 114730903

IUPACN-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cccc(C)c2o1)c1ncccc1Br
InChIInChI=1S/C17H17BrN2O/c1-3-19-16(15-13(18)8-5-9-20-15)14-10-12-7-4-6-11(2)17(12)21-14/h4-10,16,19H,3H2,1-2H3
InChIKeyXTBCGTAPRPWPJE-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.60
Rot. Bonds4

About N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 114730903) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID114730903
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cccc(C)c2o1)c1ncccc1Br
InChIInChI=1S/C17H17BrN2O/c1-3-19-16(15-13(18)8-5-9-20-15)14-10-12-7-4-6-11(2)17(12)21-14/h4-10,16,19H,3H2,1-2H3
InChIKeyXTBCGTAPRPWPJE-UHFFFAOYSA-N
XLogP4.60
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-benzofuran-2-yl-(3-methyl-2-pyridinyl)methyl]ethanamine
CID 114728202
1-(3-ethyl-2-pyridinyl)-N-methyl-1-(7-methyl-1-benzofuran-2-yl)methanamine
CID 114730705
N-[(7-methyl-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methyl]ethanamine
CID 105045567
N-[(7-methyl-1-benzofuran-2-yl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 105185529
[(3-bromo-2-pyridinyl)-(7-chloro-1-benzofuran-2-yl)methyl]hydrazine
CID 105268152
(3-ethyl-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methanol
CID 114727223
N-[(7-bromo-1-benzofuran-2-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105184686
N-ethyl-1-(7-methyl-1-benzofuran-2-yl)butan-1-amine
CID 65441133
N-ethyl-N',N'-dimethyl-1-(7-methyl-1-benzofuran-2-yl)ethane-1,2-diamine
CID 114729711
[(4-bromo-3-methylphenyl)-(7-methyl-1-benzofuran-2-yl)methyl]hydrazine
CID 105338351
1-(7-bromo-1-benzofuran-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 65438864
N-ethyl-3-methyl-1-(7-methyl-1-benzofuran-2-yl)pentan-1-amine
CID 105045521

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine (CID 114730903) is N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine is CCNC(c1cc2cccc(C)c2o1)c1ncccc1Br.
What is the InChIKey of N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is XTBCGTAPRPWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-3-19-16(15-13(18)8-5-9-20-15)14-10-12-7-4-6-11(2)17(12)21-14/h4-10,16,19H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 345.24 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-pyridinyl)-(7-methyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 114730903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).