N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine

C22H35NO2 — CID 113354642

IUPACN-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine
SMILESCC(C)(CNCc1ccccc1)COC1CCOC2(CCCCC2)C1
InChIInChI=1S/C22H35NO2/c1-21(2,17-23-16-19-9-5-3-6-10-19)18-24-20-11-14-25-22(15-20)12-7-4-8-13-22/h3,5-6,9-10,20,23H,4,7-8,11-18H2,1-2H3
InChIKeyFMYJLGUVTXXUPX-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.70
Rot. Bonds7

About N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine

N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine (PubChem CID 113354642) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine
PubChem CID113354642
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC NameN-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine
SMILESCC(C)(CNCc1ccccc1)COC1CCOC2(CCCCC2)C1
InChIInChI=1S/C22H35NO2/c1-21(2,17-23-16-19-9-5-3-6-10-19)18-24-20-11-14-25-22(15-20)12-7-4-8-13-22/h3,5-6,9-10,20,23H,4,7-8,11-18H2,1-2H3
InChIKeyFMYJLGUVTXXUPX-UHFFFAOYSA-N
XLogP4.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine?
The IUPAC name of N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine (CID 113354642) is N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine.
What is the SMILES notation for N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine?
The canonical SMILES for N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine is CC(C)(CNCc1ccccc1)COC1CCOC2(CCCCC2)C1.
What is the InChIKey of N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine?
The InChIKey is FMYJLGUVTXXUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-21(2,17-23-16-19-9-5-3-6-10-19)18-24-20-11-14-25-22(15-20)12-7-4-8-13-22/h3,5-6,9-10,20,23H,4,7-8,11-18H2,1-2H3.
What are the key properties of N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine?
N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine has a molecular weight of 345.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dimethyl-3-(1-oxaspiro[5.5]undecan-4-yloxy)propan-1-amine is sourced from PubChem (CID 113354642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).