3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine

C16H25NO — CID 104545189

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H25NO/c1-12(2)11-17-8-6-13(3)14-4-5-16-15(10-14)7-9-18-16/h4-5,10,12-13,17H,6-9,11H2,1-3H3
InChIKeyNHIIBUZGGUITAT-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.36
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 104545189) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID104545189
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H25NO/c1-12(2)11-17-8-6-13(3)14-4-5-16-15(10-14)7-9-18-16/h4-5,10,12-13,17H,6-9,11H2,1-3H3
InChIKeyNHIIBUZGGUITAT-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.36
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

3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylbutan-1-amine
CID 104545182
5-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89176252
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylpropan-1-amine
CID 43756451
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 65444678
2-(2,3-dihydro-1-benzofuran-5-yl)-4-(2-methylpropylamino)butan-2-ol
CID 104545017
3-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 113425320
N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732657
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpentan-2-amine
CID 43775759
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-N-propylbutan-1-amine
CID 43495458
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-4-methylpentan-1-amine
CID 43489857
1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine;hydrochloride
CID 86262999
3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81020042

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine (CID 104545189) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is NHIIBUZGGUITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)11-17-8-6-13(3)14-4-5-16-15(10-14)7-9-18-16/h4-5,10,12-13,17H,6-9,11H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 104545189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).