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

C12H16BrNO — CID 66393927

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C12H16BrNO/c1-2-5-14-8-11-7-9-6-10(13)3-4-12(9)15-11/h3-4,6,11,14H,2,5,7-8H2,1H3
InChIKeyWZOQWHWDARXOFU-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.75
Rot. Bonds4

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 66393927) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID66393927
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C12H16BrNO/c1-2-5-14-8-11-7-9-6-10(13)3-4-12(9)15-11/h3-4,6,11,14H,2,5,7-8H2,1H3
InChIKeyWZOQWHWDARXOFU-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.75
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]-3-ethylsulfanylpropan-1-amine
CID 114248121
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760212
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-cyclopentylethanamine
CID 66392786
3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylamino]-N-methylpropanamide
CID 66393370
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 66393376
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylpentan-2-amine
CID 113471695
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]-2-ethoxy-2-methylpropan-1-amine
CID 114942157

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine (CID 66393927) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is WZOQWHWDARXOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-2-5-14-8-11-7-9-6-10(13)3-4-12(9)15-11/h3-4,6,11,14H,2,5,7-8H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 270.17 g/mol, XLogP of 2.75, 4 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]propan-1-amine is sourced from PubChem (CID 66393927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).