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

C14H20BrNOS — CID 114248121

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H20BrNOS/c1-2-18-7-3-6-16-10-13-9-11-8-12(15)4-5-14(11)17-13/h4-5,8,13,16H,2-3,6-7,9-10H2,1H3
InChIKeyWYBGPFZVAKFASN-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.49
Rot. Bonds7

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine (PubChem CID 114248121) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine
PubChem CID114248121
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H20BrNOS/c1-2-18-7-3-6-16-10-13-9-11-8-12(15)4-5-14(11)17-13/h4-5,8,13,16H,2-3,6-7,9-10H2,1H3
InChIKeyWYBGPFZVAKFASN-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-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
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429
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
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]-1,1-difluoropropan-2-ol
CID 114093471

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine (CID 114248121) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine is CCSCCCNCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine?
The InChIKey is WYBGPFZVAKFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-2-18-7-3-6-16-10-13-9-11-8-12(15)4-5-14(11)17-13/h4-5,8,13,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine has a molecular weight of 330.29 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 114248121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).