(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine

C19H27NO3 — CID 97259105

IUPAC(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1COC2(CCCCC2)O1)c1ccc2c(c1)COC2
InChIInChI=1S/C19H27NO3/c1-14(15-5-6-16-11-21-12-17(16)9-15)20-10-18-13-22-19(23-18)7-3-2-4-8-19/h5-6,9,14,18,20H,2-4,7-8,10-13H2,1H3/t14-,18-/m0/s1
InChIKeyUDNJZZKHWSPBAF-KSSFIOAISA-N
MW317.43 g/mol
LogP3.44
Rot. Bonds4

About (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine

(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine (PubChem CID 97259105) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine
PubChem CID97259105
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1COC2(CCCCC2)O1)c1ccc2c(c1)COC2
InChIInChI=1S/C19H27NO3/c1-14(15-5-6-16-11-21-12-17(16)9-15)20-10-18-13-22-19(23-18)7-3-2-4-8-19/h5-6,9,14,18,20H,2-4,7-8,10-13H2,1H3/t14-,18-/m0/s1
InChIKeyUDNJZZKHWSPBAF-KSSFIOAISA-N
XLogP3.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine (CID 97259105) is (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine is C[C@H](NC[C@H]1COC2(CCCCC2)O1)c1ccc2c(c1)COC2.
What is the InChIKey of (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine?
The InChIKey is UDNJZZKHWSPBAF-KSSFIOAISA-N. The full InChI is InChI=1S/C19H27NO3/c1-14(15-5-6-16-11-21-12-17(16)9-15)20-10-18-13-22-19(23-18)7-3-2-4-8-19/h5-6,9,14,18,20H,2-4,7-8,10-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine?
(1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine has a molecular weight of 317.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]ethanamine is sourced from PubChem (CID 97259105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).