N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C23H30N2O2 — CID 149018948

IUPACN-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1cccc(CNCC[C@@]2(c3ccccn3)CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C23H30N2O2/c1-19-5-4-6-20(15-19)16-24-12-8-22(21-7-2-3-11-25-21)9-14-27-23(17-22)10-13-26-18-23/h2-7,11,15,24H,8-10,12-14,16-18H2,1H3/t22-,23-/m1/s1
InChIKeyQDBYXSKOJNEYQG-DHIUTWEWSA-N
MW366.51 g/mol
LogP3.78
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 149018948) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID149018948
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC NameN-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1cccc(CNCC[C@@]2(c3ccccn3)CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C23H30N2O2/c1-19-5-4-6-20(15-19)16-24-12-8-22(21-7-2-3-11-25-21)9-14-27-23(17-22)10-13-26-18-23/h2-7,11,15,24H,8-10,12-14,16-18H2,1H3/t22-,23-/m1/s1
InChIKeyQDBYXSKOJNEYQG-DHIUTWEWSA-N
XLogP3.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-2-(9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl)ethanamine
CID 147039309
N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 155054307
2-(3-methylphenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476200
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 129158559
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 129106271
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 129158750
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252
N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134303904
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712364
N-(pyridin-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 72712365
N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methyl-2-propyl-4-pyridin-2-yloxan-4-yl)ethanamine
CID 145335754

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 149018948) is N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Cc1cccc(CNCC[C@@]2(c3ccccn3)CCO[C@]3(CCOC3)C2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is QDBYXSKOJNEYQG-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-19-5-4-6-20(15-19)16-24-12-8-22(21-7-2-3-11-25-21)9-14-27-23(17-22)10-13-26-18-23/h2-7,11,15,24H,8-10,12-14,16-18H2,1H3/t22-,23-/m1/s1.
What are the key properties of N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 366.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 149018948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).