3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine

C13H27NO — CID 123547910

IUPAC3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1(CC(C)(C)C)CCOC1
InChIInChI=1S/C13H27NO/c1-12(2,3)10-13(6-5-8-14-4)7-9-15-11-13/h14H,5-11H2,1-4H3
InChIKeyCSITWGLBSQDTCZ-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.83
Rot. Bonds5

About 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine

3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine (PubChem CID 123547910) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine
PubChem CID123547910
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1(CC(C)(C)C)CCOC1
InChIInChI=1S/C13H27NO/c1-12(2,3)10-13(6-5-8-14-4)7-9-15-11-13/h14H,5-11H2,1-4H3
InChIKeyCSITWGLBSQDTCZ-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine (CID 123547910) is 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine is CNCCCC1(CC(C)(C)C)CCOC1.
What is the InChIKey of 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine?
The InChIKey is CSITWGLBSQDTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-12(2,3)10-13(6-5-8-14-4)7-9-15-11-13/h14H,5-11H2,1-4H3.
What are the key properties of 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine?
3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropyl)oxolan-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 123547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).