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

C16H21NO — CID 63999911

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H21NO/c1-6-15(2,3)17-11-12-7-8-14-13(9-12)10-16(4,5)18-14/h1,7-9,17H,10-11H2,2-5H3
InChIKeyBKWMMUCMXDMQPE-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.90
Rot. Bonds3

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

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine (PubChem CID 63999911) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
PubChem CID63999911
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H21NO/c1-6-15(2,3)17-11-12-7-8-14-13(9-12)10-16(4,5)18-14/h1,7-9,17H,10-11H2,2-5H3
InChIKeyBKWMMUCMXDMQPE-UHFFFAOYSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-methylbutan-2-amine
CID 55168156
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-yn-2-amine
CID 114415329
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpentan-1-ol
CID 103768906
2-cyclopropyl-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]propan-1-ol
CID 111977137
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115614218
3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline
CID 60722706
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63270710
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methoxyaniline
CID 63271150

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine (CID 63999911) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine?
The InChIKey is BKWMMUCMXDMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-6-15(2,3)17-11-12-7-8-14-13(9-12)10-16(4,5)18-14/h1,7-9,17H,10-11H2,2-5H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine has a molecular weight of 243.35 g/mol, XLogP of 2.90, 3 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]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63999911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).