N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine

C16H21NO — CID 106701431

IUPACN-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESC#CCC(CC)NC1c2ccccc2OC1(C)C
InChIInChI=1S/C16H21NO/c1-5-9-12(6-2)17-15-13-10-7-8-11-14(13)18-16(15,3)4/h1,7-8,10-12,15,17H,6,9H2,2-4H3
InChIKeyUCFNXEIMCSYYQZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.29
Rot. Bonds4

About N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine

N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine (PubChem CID 106701431) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine
PubChem CID106701431
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESC#CCC(CC)NC1c2ccccc2OC1(C)C
InChIInChI=1S/C16H21NO/c1-5-9-12(6-2)17-15-13-10-7-8-11-14(13)18-16(15,3)4/h1,7-8,10-12,15,17H,6,9H2,2-4H3
InChIKeyUCFNXEIMCSYYQZ-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.29
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

2,2-dimethyl-N-(4-methylhexan-2-yl)-3H-1-benzofuran-3-amine
CID 106701222
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]propan-1-ol
CID 106700871
2,2-dimethyl-N-(4-methylpentan-2-yl)-3H-1-benzofuran-3-amine
CID 106700864
3-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methoxybutan-1-ol
CID 106157338
2,2-dimethyl-N-(1-thiophen-2-ylpropyl)-3H-1-benzofuran-3-amine
CID 106701059
N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106209887
(2R)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-2-phenylethanol
CID 107862702
2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine
CID 106282446
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-4-methylpentanoic acid
CID 106701074
N-[1-(2-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700991
N-[1-(4-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700773
2,2-dimethyl-N-(1-pyridin-4-ylethyl)-3H-1-benzofuran-3-amine
CID 106700774

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine?
The IUPAC name of N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine (CID 106701431) is N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine.
What is the SMILES notation for N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine?
The canonical SMILES for N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine is C#CCC(CC)NC1c2ccccc2OC1(C)C.
What is the InChIKey of N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine?
The InChIKey is UCFNXEIMCSYYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-9-12(6-2)17-15-13-10-7-8-11-14(13)18-16(15,3)4/h1,7-8,10-12,15,17H,6,9H2,2-4H3.
What are the key properties of N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine?
N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine has a molecular weight of 243.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106701431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).