2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine

C13H27NO — CID 62724738

IUPAC2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)CC1CCOCC1
InChIInChI=1S/C13H27NO/c1-4-7-14-11-13(2,3)10-12-5-8-15-9-6-12/h12,14H,4-11H2,1-3H3
InChIKeyZLSFQIYVAJRZEV-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.83
Rot. Bonds6

About 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine

2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine (PubChem CID 62724738) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine
PubChem CID62724738
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)CC1CCOCC1
InChIInChI=1S/C13H27NO/c1-4-7-14-11-13(2,3)10-12-5-8-15-9-6-12/h12,14H,4-11H2,1-3H3
InChIKeyZLSFQIYVAJRZEV-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine (CID 62724738) is 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine is CCCNCC(C)(C)CC1CCOCC1.
What is the InChIKey of 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine?
The InChIKey is ZLSFQIYVAJRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-7-14-11-13(2,3)10-12-5-8-15-9-6-12/h12,14H,4-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine?
2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxan-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 62724738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).