N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine

C16H21Cl2NO — CID 79897553

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
SMILESClc1ccc(CCNC2CCOC3(CCC3)C2)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO/c17-13-3-2-12(15(18)10-13)4-8-19-14-5-9-20-16(11-14)6-1-7-16/h2-3,10,14,19H,1,4-9,11H2
InChIKeyAUXSGFPFKJLBCU-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.23
Rot. Bonds4

About N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine

N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine (PubChem CID 79897553) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
PubChem CID79897553
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
SMILESClc1ccc(CCNC2CCOC3(CCC3)C2)c(Cl)c1
InChIInChI=1S/C16H21Cl2NO/c17-13-3-2-12(15(18)10-13)4-8-19-14-5-9-20-16(11-14)6-1-7-16/h2-3,10,14,19H,1,4-9,11H2
InChIKeyAUXSGFPFKJLBCU-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-methylphenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903710
N-[2-(5-chlorothiophen-2-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 106046741
N-[(2-chlorophenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79897702
N-(2-pyridin-4-ylethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895848
N'-(5-oxaspiro[3.5]nonan-8-yl)ethane-1,2-diamine
CID 79895111
N-[(2,4-difluorophenyl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 79895902
N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 106047218
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
N-[2-(1-methylpyrazol-4-yl)ethyl]-5-oxaspiro[3.5]nonan-8-amine
CID 80689155
N-[(2-ethylphenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903292
N-[2-(5-bromothiophen-2-yl)ethyl]-1-oxaspiro[5.5]undecan-4-amine
CID 106046991

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine (CID 79897553) is N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine is Clc1ccc(CCNC2CCOC3(CCC3)C2)c(Cl)c1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
The InChIKey is AUXSGFPFKJLBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c17-13-3-2-12(15(18)10-13)4-8-19-14-5-9-20-16(11-14)6-1-7-16/h2-3,10,14,19H,1,4-9,11H2.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine?
N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine has a molecular weight of 314.26 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-oxaspiro[3.5]nonan-8-amine is sourced from PubChem (CID 79897553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).