1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine

C16H25NO — CID 107293547

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
SMILESCCCCCC(N)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C16H25NO/c1-4-5-6-7-14(17)12-8-9-15-13(10-12)16(2,3)11-18-15/h8-10,14H,4-7,11,17H2,1-3H3
InChIKeyQRRGNTIQQXYDIL-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.94
Rot. Bonds5

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine (PubChem CID 107293547) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
PubChem CID107293547
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
SMILESCCCCCC(N)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C16H25NO/c1-4-5-6-7-14(17)12-8-9-15-13(10-12)16(2,3)11-18-15/h8-10,14H,4-7,11,17H2,1-3H3
InChIKeyQRRGNTIQQXYDIL-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.94
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

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(4-fluorophenyl)ethanamine
CID 107293570
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(2-methylphenyl)ethanamine
CID 107293388
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
CID 63504906
1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentan-1-amine
CID 116525818
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(5-methylfuran-3-yl)methanamine
CID 107293503
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-dihydro-2-benzofuran-5-yl)octan-1-amine
CID 63020921

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine (CID 107293547) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine is CCCCCC(N)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine?
The InChIKey is QRRGNTIQQXYDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-5-6-7-14(17)12-8-9-15-13(10-12)16(2,3)11-18-15/h8-10,14H,4-7,11,17H2,1-3H3.
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine is sourced from PubChem (CID 107293547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).