N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine

C16H22BrNO — CID 66392786

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
SMILESBrc1ccc2c(c1)CC(CNCCC1CCCC1)O2
InChIInChI=1S/C16H22BrNO/c17-14-5-6-16-13(9-14)10-15(19-16)11-18-8-7-12-3-1-2-4-12/h5-6,9,12,15,18H,1-4,7-8,10-11H2
InChIKeyWEVKSTAASSXQOR-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.92
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine (PubChem CID 66392786) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
PubChem CID66392786
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine
SMILESBrc1ccc2c(c1)CC(CNCCC1CCCC1)O2
InChIInChI=1S/C16H22BrNO/c17-14-5-6-16-13(9-14)10-15(19-16)11-18-8-7-12-3-1-2-4-12/h5-6,9,12,15,18H,1-4,7-8,10-11H2
InChIKeyWEVKSTAASSXQOR-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 66393376
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293881
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66394154
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248121
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
CID 66393370
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 66365861
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-1,1-difluoropropan-2-ol
CID 114093471
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 106899706
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114942157
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
CID 66393771

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine (CID 66392786) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine is Brc1ccc2c(c1)CC(CNCCC1CCCC1)O2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine?
The InChIKey is WEVKSTAASSXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-5-6-16-13(9-14)10-15(19-16)11-18-8-7-12-3-1-2-4-12/h5-6,9,12,15,18H,1-4,7-8,10-11H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine has a molecular weight of 324.26 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-cyclopentylethanamine is sourced from PubChem (CID 66392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).