N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine

C18H27NO4 — CID 134157330

IUPACN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCNCC1COC2(CCCCC2)O1
InChIInChI=1S/C18H27NO4/c1-20-16-7-3-4-8-17(16)21-12-11-19-13-15-14-22-18(23-15)9-5-2-6-10-18/h3-4,7-8,15,19H,2,5-6,9-14H2,1H3
InChIKeySCQOKSSITLYTJW-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.74
Rot. Bonds7

About N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine (PubChem CID 134157330) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
PubChem CID134157330
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCNCC1COC2(CCCCC2)O1
InChIInChI=1S/C18H27NO4/c1-20-16-7-3-4-8-17(16)21-12-11-19-13-15-14-22-18(23-15)9-5-2-6-10-18/h3-4,7-8,15,19H,2,5-6,9-14H2,1H3
InChIKeySCQOKSSITLYTJW-UHFFFAOYSA-N
XLogP2.74
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
CID 10880840
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412095
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methoxyphenyl)oxamide
CID 18583883
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412128
2-(2,6-dimethoxyphenoxy)-N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]ethanamine
CID 11135150
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dimethoxybenzamide
CID 7423485
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2,3-dimethoxybenzamide
CID 18583783
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)ethane-1,2-diamine
CID 71402411
N'-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]ethane-1,2-diamine
CID 2056580
2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
CID 25131193
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 81039512
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 16803906

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine (CID 134157330) is N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine is COc1ccccc1OCCNCC1COC2(CCCCC2)O1.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine?
The InChIKey is SCQOKSSITLYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-20-16-7-3-4-8-17(16)21-12-11-19-13-15-14-22-18(23-15)9-5-2-6-10-18/h3-4,7-8,15,19H,2,5-6,9-14H2,1H3.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine?
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine has a molecular weight of 321.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine is sourced from PubChem (CID 134157330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).