N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine

C17H21NO2 — CID 103921979

IUPACN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1cc2cccc(OC)c2o1
InChIInChI=1S/C17H21NO2/c1-4-5-6-7-11-18-13(2)16-12-14-9-8-10-15(19-3)17(14)20-16/h1,8-10,12-13,18H,5-7,11H2,2-3H3
InChIKeyMXVNMTYTMIKSLN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.90
Rot. Bonds7

About N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine (PubChem CID 103921979) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine
PubChem CID103921979
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1cc2cccc(OC)c2o1
InChIInChI=1S/C17H21NO2/c1-4-5-6-7-11-18-13(2)16-12-14-9-8-10-15(19-3)17(14)20-16/h1,8-10,12-13,18H,5-7,11H2,2-3H3
InChIKeyMXVNMTYTMIKSLN-UHFFFAOYSA-N
XLogP3.90
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63225887
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3-methylbut-2-en-1-amine
CID 104578626
N-(cyclohexylmethyl)-1-(7-methoxy-1-benzofuran-2-yl)ethanamine
CID 43244143
1-(7-methoxy-1-benzofuran-2-yl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 104578623
1-(7-methoxy-1-benzofuran-2-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 61014584
1-(7-methoxy-1-benzofuran-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 60979032
1-(7-methoxy-1-benzofuran-2-yl)-N-(2-methoxyethoxy)ethanamine
CID 82715428
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115905866
(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol
CID 79253278
N-[1-(2,5-dimethoxyphenyl)ethyl]hex-5-yn-1-amine
CID 103903654
2-[[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 175069255
(2R)-2-(furan-2-yl)-1-[[(1R)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]amino]propan-2-ol
CID 97336246

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine?
The IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine (CID 103921979) is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine?
The canonical SMILES for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine is C#CCCCCNC(C)c1cc2cccc(OC)c2o1.
What is the InChIKey of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine?
The InChIKey is MXVNMTYTMIKSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-5-6-7-11-18-13(2)16-12-14-9-8-10-15(19-3)17(14)20-16/h1,8-10,12-13,18H,5-7,11H2,2-3H3.
What are the key properties of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine?
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine has a molecular weight of 271.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]hex-5-yn-1-amine is sourced from PubChem (CID 103921979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).