N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine

C17H27NO — CID 115614218

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C17H27NO/c1-16(2,3)8-9-18-12-13-6-7-15-14(10-13)11-17(4,5)19-15/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyNGNPZHJPIICJLO-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.93
Rot. Bonds4

About N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine (PubChem CID 115614218) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
PubChem CID115614218
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C17H27NO/c1-16(2,3)8-9-18-12-13-6-7-15-14(10-13)11-17(4,5)19-15/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyNGNPZHJPIICJLO-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.93
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-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115639598
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]methanesulfonamide
CID 63271377
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbutan-2-amine
CID 55168156
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
CID 63999911
2-(cyclopenten-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 106169576
2-(cyclohexen-1-yl)-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]ethanamine
CID 63420843
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine (CID 115614218) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine?
The InChIKey is NGNPZHJPIICJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2,3)8-9-18-12-13-6-7-15-14(10-13)11-17(4,5)19-15/h6-7,10,18H,8-9,11-12H2,1-5H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 115614218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).