(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine

C18H27NO4 — CID 97255380

IUPAC(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
SMILESCCOc1cccc(CN[C@H]2CCO[C@]3(CCOC3)C2)c1OC
InChIInChI=1S/C18H27NO4/c1-3-22-16-6-4-5-14(17(16)20-2)12-19-15-7-9-23-18(11-15)8-10-21-13-18/h4-6,15,19H,3,7-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyQAHJYHNDLWUVLD-MAUKXSAKSA-N
MW321.42 g/mol
LogP2.52
Rot. Bonds6

About (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine

(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine (PubChem CID 97255380) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
PubChem CID97255380
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
SMILESCCOc1cccc(CN[C@H]2CCO[C@]3(CCOC3)C2)c1OC
InChIInChI=1S/C18H27NO4/c1-3-22-16-6-4-5-14(17(16)20-2)12-19-15-7-9-23-18(11-15)8-10-21-13-18/h4-6,15,19H,3,7-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyQAHJYHNDLWUVLD-MAUKXSAKSA-N
XLogP2.52
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethoxy-2-methoxyphenyl)methyl]oxolan-3-amine
CID 80713225
N-[(2-fluorophenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 71683332
N-[(3-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894908
N-[(3-ethyl-2-pyridinyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 82737815
4-[(3-ethoxy-2-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 43220624
3-[[(3-ethoxy-2-methoxyphenyl)methylamino]methyl]oxolan-3-ol
CID 103848277
N-(3-ethoxyphenyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894794
N-[(4-ethylphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 103894107
N-[(3-ethoxy-2-methoxyphenyl)methyl]thiolan-3-amine
CID 103701615
N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897969
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 55071667
(4R)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578160

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
The IUPAC name of (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine (CID 97255380) is (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
The canonical SMILES for (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine is CCOc1cccc(CN[C@H]2CCO[C@]3(CCOC3)C2)c1OC.
What is the InChIKey of (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
The InChIKey is QAHJYHNDLWUVLD-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-22-16-6-4-5-14(17(16)20-2)12-19-15-7-9-23-18(11-15)8-10-21-13-18/h4-6,15,19H,3,7-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine?
(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine has a molecular weight of 321.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 97255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).