3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine

C15H31NO — CID 81022867

IUPAC3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine
SMILESCCCNCCC(C)(C)CCCC1CCCO1
InChIInChI=1S/C15H31NO/c1-4-11-16-12-10-15(2,3)9-5-7-14-8-6-13-17-14/h14,16H,4-13H2,1-3H3
InChIKeyYVILOIICDSHYNS-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.75
Rot. Bonds9

About 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine

3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine (PubChem CID 81022867) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine
PubChem CID81022867
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine
SMILESCCCNCCC(C)(C)CCCC1CCCO1
InChIInChI=1S/C15H31NO/c1-4-11-16-12-10-15(2,3)9-5-7-14-8-6-13-17-14/h14,16H,4-13H2,1-3H3
InChIKeyYVILOIICDSHYNS-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.75
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-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine?
The IUPAC name of 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine (CID 81022867) is 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine.
What is the SMILES notation for 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine?
The canonical SMILES for 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine is CCCNCCC(C)(C)CCCC1CCCO1.
What is the InChIKey of 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine?
The InChIKey is YVILOIICDSHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-4-11-16-12-10-15(2,3)9-5-7-14-8-6-13-17-14/h14,16H,4-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine?
3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine has a molecular weight of 241.42 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(oxolan-2-yl)-N-propylhexan-1-amine is sourced from PubChem (CID 81022867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).