N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine

C17H19BrN2O2 — CID 167805940

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine
SMILESCCOc1cncc(CNCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C17H19BrN2O2/c1-2-21-16-5-12(9-20-11-16)8-19-10-14-7-15(18)6-13-3-4-22-17(13)14/h5-7,9,11,19H,2-4,8,10H2,1H3
InChIKeyJJZKAHFAZBTOHM-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.47
Rot. Bonds6

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine (PubChem CID 167805940) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine
PubChem CID167805940
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine
SMILESCCOc1cncc(CNCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C17H19BrN2O2/c1-2-21-16-5-12(9-20-11-16)8-19-10-14-7-15(18)6-13-3-4-22-17(13)14/h5-7,9,11,19H,2-4,8,10H2,1H3
InChIKeyJJZKAHFAZBTOHM-UHFFFAOYSA-N
XLogP3.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 104702402
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-ethoxypyridin-2-amine
CID 104703116
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 104702279
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 104702070
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
CID 104702359
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine (CID 167805940) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine is CCOc1cncc(CNCc2cc(Br)cc3c2OCC3)c1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine?
The InChIKey is JJZKAHFAZBTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-2-21-16-5-12(9-20-11-16)8-19-10-14-7-15(18)6-13-3-4-22-17(13)14/h5-7,9,11,19H,2-4,8,10H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine has a molecular weight of 363.26 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-ethoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 167805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).