(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol

C16H23NO3 — CID 79253278

IUPAC(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol
SMILESCOc1cccc2cc(C(C)N[C@H](CO)C(C)C)oc12
InChIInChI=1S/C16H23NO3/c1-10(2)13(9-18)17-11(3)15-8-12-6-5-7-14(19-4)16(12)20-15/h5-8,10-11,13,17-18H,9H2,1-4H3/t11?,13-/m1/s1
InChIKeyUUIJUEBPZWLRDD-GLGOKHISSA-N
MW277.36 g/mol
LogP3.11
Rot. Bonds6

About (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol

(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol (PubChem CID 79253278) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol
PubChem CID79253278
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol
SMILESCOc1cccc2cc(C(C)N[C@H](CO)C(C)C)oc12
InChIInChI=1S/C16H23NO3/c1-10(2)13(9-18)17-11(3)15-8-12-6-5-7-14(19-4)16(12)20-15/h5-8,10-11,13,17-18H,9H2,1-4H3/t11?,13-/m1/s1
InChIKeyUUIJUEBPZWLRDD-GLGOKHISSA-N
XLogP3.11
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115905866
2-ethyl-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]propane-1,3-diol
CID 103935727
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-methylsulfanylbutan-2-amine
CID 115906657
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3-methylbut-2-en-1-amine
CID 104578626
1-(7-methoxy-1-benzofuran-2-yl)-N-(2-methoxyethoxy)ethanamine
CID 82715428
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(oxan-4-yl)ethanamine
CID 75427573
2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]oxyacetamide
CID 112672661
1-[1-(7-ethoxy-1-benzofuran-2-yl)ethylamino]ethanol
CID 175788600
3,3,3-trifluoro-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63225887
N-(cyclohexylmethyl)-1-(7-methoxy-1-benzofuran-2-yl)ethanamine
CID 43244143
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]cyclopentanamine
CID 43200727
2-[[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 175069255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol (CID 79253278) is (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol is COc1cccc2cc(C(C)N[C@H](CO)C(C)C)oc12.
What is the InChIKey of (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol?
The InChIKey is UUIJUEBPZWLRDD-GLGOKHISSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)13(9-18)17-11(3)15-8-12-6-5-7-14(19-4)16(12)20-15/h5-8,10-11,13,17-18H,9H2,1-4H3/t11?,13-/m1/s1.
What are the key properties of (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol?
(2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol has a molecular weight of 277.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79253278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).