4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine

C14H17NO — CID 107293853

IUPAC4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine
SMILESCC(N)C#Cc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C14H17NO/c1-10(15)4-5-11-6-7-13-12(8-11)14(2,3)9-16-13/h6-8,10H,9,15H2,1-3H3
InChIKeyDXYSFXYUDNDQLS-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.06
Rot. Bonds

About 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine (PubChem CID 107293853) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine.

Molecular Properties

Compound Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine
PubChem CID107293853
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine
SMILESCC(N)C#Cc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C14H17NO/c1-10(15)4-5-11-6-7-13-12(8-11)14(2,3)9-16-13/h6-8,10H,9,15H2,1-3H3
InChIKeyDXYSFXYUDNDQLS-UHFFFAOYSA-N
XLogP2.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.06
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

Mexiletine
CID 4178
Mexiletine Hydrochloride
CID 21467
(2R)-1-(2,6-dimethylphenoxy)propan-2-amine
CID 180621
5-Apdb
CID 192601
1-Butanamine, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
CID 104033
(S)-Mexiletine
CID 185376
N-(1-Methylethyl)-3-[(3-Prop-2-En-1-Ylbiphenyl-4-Yl)oxy]propan-1-Amine
CID 10591006
2,3-Dihydro-1-benzofuran-5-ylmethanamine
CID 2735367
1-(2,3-Dihydrobenzofuran-5-yl)-N-methylpropan-2-amine
CID 112500533
(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine
CID 6603917
(E)-4-(4-tert-butylphenoxy)-3-fluorobut-2-en-1-amine
CID 42624095
(2R)-1-(2,6-Dimethylphenoxy)-3-methyl-2-butanamine
CID 44593029

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine?
The IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine (CID 107293853) is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine.
What is the SMILES notation for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine?
The canonical SMILES for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine is CC(N)C#Cc1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine?
The InChIKey is DXYSFXYUDNDQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(15)4-5-11-6-7-13-12(8-11)14(2,3)9-16-13/h6-8,10H,9,15H2,1-3H3.
What are the key properties of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine?
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine has a molecular weight of 215.30 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)but-3-yn-2-amine is sourced from PubChem (CID 107293853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).