1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine

C16H21Cl2NO2 — CID 58954859

IUPAC1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine
SMILESCNCC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H21Cl2NO2/c1-19-11-15(12-2-3-13(17)14(18)10-12)4-6-16(7-5-15)20-8-9-21-16/h2-3,10,19H,4-9,11H2,1H3
InChIKeyUEBNWADIJNYTLV-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.77
Rot. Bonds3

About 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine

1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine (PubChem CID 58954859) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine
PubChem CID58954859
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine
SMILESCNCC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H21Cl2NO2/c1-19-11-15(12-2-3-13(17)14(18)10-12)4-6-16(7-5-15)20-8-9-21-16/h2-3,10,19H,4-9,11H2,1H3
InChIKeyUEBNWADIJNYTLV-UHFFFAOYSA-N
XLogP3.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-ethoxyethyl)-3-azabicyclo[3.1.0]hexane
CID 45378248
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane
CID 70691872
(1S,5R,6R)-1-(3,4-dichlorophenyl)-6-(2-methoxyethyl)-5-methyl-3-azabicyclo[3.1.0]hexane
CID 70687667
4-(3,4-Dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-ol
CID 58954896
4-(3,4-Dichlorophenyl)-1-ethyl-4-(methylaminomethyl)cyclohexan-1-ol
CID 68673861
1-[1-(3,4-dichlorophenyl)-4-methoxycyclohexyl]-N-methylmethanamine
CID 68674021
1-[1-(3,4-dichlorophenyl)-4-methoxycyclohexyl]-N,N-dimethylmethanamine
CID 68674977
[1-(3,4-Dichlorophenyl)-4-methoxycyclohexyl]methanamine
CID 68675540
1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N,N-dimethylmethanamine
CID 69333688
1-[1-(3,4-dichlorophenyl)-3-methoxycyclohexyl]-N-methylmethanamine
CID 122473355
8-(3,4-dichlorophenyl)-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 12595633
4-(3,4-Dichlorophenyl)-4-(methylaminomethyl)-1-propylcyclohexan-1-ol
CID 68674130

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine?
The IUPAC name of 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine (CID 58954859) is 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine?
The canonical SMILES for 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine is CNCC1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine?
The InChIKey is UEBNWADIJNYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-19-11-15(12-2-3-13(17)14(18)10-12)4-6-16(7-5-15)20-8-9-21-16/h2-3,10,19H,4-9,11H2,1H3.
What are the key properties of 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine?
1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine has a molecular weight of 330.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]-N-methylmethanamine is sourced from PubChem (CID 58954859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).