N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C18H27NO2 — CID 79899591

IUPACN-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cccc(CCNC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C18H27NO2/c1-15-3-2-4-16(13-15)5-9-19-17-6-10-21-18(14-17)7-11-20-12-8-18/h2-4,13,17,19H,5-12,14H2,1H3
InChIKeyOKKUKIOOLFOUGC-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.86
Rot. Bonds4

About N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79899591) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79899591
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cccc(CCNC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C18H27NO2/c1-15-3-2-4-16(13-15)5-9-19-17-6-10-21-18(14-17)7-11-20-12-8-18/h2-4,13,17,19H,5-12,14H2,1H3
InChIKeyOKKUKIOOLFOUGC-UHFFFAOYSA-N
XLogP2.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-N-[2-(3-methylphenyl)ethyl]cyclopentan-1-amine
CID 80705858
(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 154794434
N-(2-pyridin-3-ylethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895344
4-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexan-1-amine
CID 62313168
N-[2-(2-methylphenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903710
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(3-methylphenyl)propan-1-ol
CID 105116440
N-(2-pyridin-4-ylethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895848
N-(2,4-dimethylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898143

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79899591) is N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1cccc(CCNC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is OKKUKIOOLFOUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15-3-2-4-16(13-15)5-9-19-17-6-10-21-18(14-17)7-11-20-12-8-18/h2-4,13,17,19H,5-12,14H2,1H3.
What are the key properties of N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 289.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79899591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).