4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine

C13H18BrNO — CID 106844833

IUPAC4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine
SMILESBrCCCCNCC1COc2ccccc21
InChIInChI=1S/C13H18BrNO/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,11,15H,3-4,7-10H2
InChIKeyJZUVDBDWJACMIK-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.93
Rot. Bonds6

About 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine

4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine (PubChem CID 106844833) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine
PubChem CID106844833
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine
SMILESBrCCCCNCC1COc2ccccc21
InChIInChI=1S/C13H18BrNO/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,11,15H,3-4,7-10H2
InChIKeyJZUVDBDWJACMIK-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-1-amine
CID 107320375
6-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)hexan-1-amine
CID 114008270
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)propane-1,3-diamine
CID 79226752
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N',N'-dimethylbutane-1,4-diamine
CID 79227145
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methoxybutan-1-amine
CID 79227067
2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)ethanol
CID 79226581
4-(2,3-dihydro-1-benzofuran-3-ylmethylamino)butanamide
CID 79225953
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79226973
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 79226994
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405504
4-(2,3-dihydro-1-benzofuran-3-yl)-N-ethylbutan-1-amine
CID 79229528
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanamine
CID 79218793

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine (CID 106844833) is 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine is BrCCCCNCC1COc2ccccc21.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine?
The InChIKey is JZUVDBDWJACMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,11,15H,3-4,7-10H2.
What are the key properties of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine?
4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine has a molecular weight of 284.20 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 106844833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).