N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine

C16H22ClNO2 — CID 79898004

IUPACN-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESCOc1ccc(NC2CCOC3(CCCC3)C2)cc1Cl
InChIInChI=1S/C16H22ClNO2/c1-19-15-5-4-12(10-14(15)17)18-13-6-9-20-16(11-13)7-2-3-8-16/h4-5,10,13,18H,2-3,6-9,11H2,1H3
InChIKeyVGQANJZGGBADGL-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.25
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine

N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine (PubChem CID 79898004) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
PubChem CID79898004
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
SMILESCOc1ccc(NC2CCOC3(CCCC3)C2)cc1Cl
InChIInChI=1S/C16H22ClNO2/c1-19-15-5-4-12(10-14(15)17)18-13-6-9-20-16(11-13)7-2-3-8-16/h4-5,10,13,18H,2-3,6-9,11H2,1H3
InChIKeyVGQANJZGGBADGL-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-(2,4-dimethoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79901606
N-(3,5-dimethoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898455
N-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117
N-(4-fluoro-2-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895813
N-[3-(methoxymethyl)phenyl]-6-oxaspiro[4.5]decan-9-amine
CID 79895159
4-N,4-N-dimethyl-1-N-(6-oxaspiro[4.5]decan-9-yl)benzene-1,4-diamine
CID 79895626
N-(3-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897456
N-(3-chloro-5-fluorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 107365132
N-(3-ethylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898400
N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 103413368

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine (CID 79898004) is N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine is COc1ccc(NC2CCOC3(CCCC3)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine?
The InChIKey is VGQANJZGGBADGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-19-15-5-4-12(10-14(15)17)18-13-6-9-20-16(11-13)7-2-3-8-16/h4-5,10,13,18H,2-3,6-9,11H2,1H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine?
N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine has a molecular weight of 295.81 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79898004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).