N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine

C17H21NO — CID 115723565

IUPACN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1oc2ccccc2c1C
InChIInChI=1S/C17H21NO/c1-5-9-14(6-2)18-13(4)17-12(3)15-10-7-8-11-16(15)19-17/h1,7-8,10-11,13-14,18H,6,9H2,2-4H3
InChIKeyCJBQGEMJQXVOGU-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.19
Rot. Bonds5

About N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine (PubChem CID 115723565) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine
PubChem CID115723565
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1oc2ccccc2c1C
InChIInChI=1S/C17H21NO/c1-5-9-14(6-2)18-13(4)17-12(3)15-10-7-8-11-16(15)19-17/h1,7-8,10-11,13-14,18H,6,9H2,2-4H3
InChIKeyCJBQGEMJQXVOGU-UHFFFAOYSA-N
XLogP4.19
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.19
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

3-((2-Benzofuranylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453439
Furfurylamine, alpha-benzyl-N-ethyl-
CID 52652
N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 2788390
3-{[1-(1-Benzofuran-2-yl)ethyl]amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one
CID 454421
1-(1-Benzofuran-2-yl)ethan-1-amine
CID 3164026
5-Ethyl-6-methyl-3-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
CID 454453
N-cyclopropyl-1-benzofuran-2-carboxamide
CID 894902
N-cyclopentyl-3-methyl-1-benzofuran-2-carboxamide
CID 9078207
3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 17173009
3-methyl-N-(2-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 24818395
N-[1-(4-Methoxyphenyl)-3-methyl-3-buten-1-yl]-2-furanmethanamine
CID 2772050
1,3,4,5,6,11b-Hexahydro-2H-11-oxa-4a-aza-benzo[a]fluorene
CID 14004040

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine (CID 115723565) is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1oc2ccccc2c1C.
What is the InChIKey of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine?
The InChIKey is CJBQGEMJQXVOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-5-9-14(6-2)18-13(4)17-12(3)15-10-7-8-11-16(15)19-17/h1,7-8,10-11,13-14,18H,6,9H2,2-4H3.
What are the key properties of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine?
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine has a molecular weight of 255.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine is sourced from PubChem (CID 115723565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).