1-[(2-methylpropan-2-yl)oxy]heptan-4-amine

C11H25NO — CID 112590452

IUPAC1-[(2-methylpropan-2-yl)oxy]heptan-4-amine
SMILESCCCC(N)CCCOC(C)(C)C
InChIInChI=1S/C11H25NO/c1-5-7-10(12)8-6-9-13-11(2,3)4/h10H,5-9,12H2,1-4H3
InChIKeyVLXBCDCWBWHSNE-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine

1-[(2-methylpropan-2-yl)oxy]heptan-4-amine (PubChem CID 112590452) has the molecular formula C11H25NO and a molecular weight of 187.33 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]heptan-4-amine
PubChem CID112590452
Molecular FormulaC11H25NO
Molecular Weight187.33 g/mol
Exact Mass187.19
IUPAC Name1-[(2-methylpropan-2-yl)oxy]heptan-4-amine
SMILESCCCC(N)CCCOC(C)(C)C
InChIInChI=1S/C11H25NO/c1-5-7-10(12)8-6-9-13-11(2,3)4/h10H,5-9,12H2,1-4H3
InChIKeyVLXBCDCWBWHSNE-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 52.71
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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Related Compounds

1-methoxyheptan-4-amine
CID 43370439
1-[(2-methylpropan-2-yl)oxy]-N-propylheptan-4-amine
CID 112590468
(4R)-tridecan-4-amine
CID 150614684
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
7-ethenyl-1-[(2-methylpropan-2-yl)oxy]decane
CID 14622045
azane;heptan-4-amine
CID 118430725
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
tetradecane-3,11-diamine
CID 170279817
heptane-1,4-diamine
CID 18547393
decan-4-amine;hydrochloride
CID 87728109
3-methyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-amine
CID 112590457

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine (CID 112590452) is 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine is CCCC(N)CCCOC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine?
The InChIKey is VLXBCDCWBWHSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO/c1-5-7-10(12)8-6-9-13-11(2,3)4/h10H,5-9,12H2,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine?
1-[(2-methylpropan-2-yl)oxy]heptan-4-amine has a molecular weight of 187.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]heptan-4-amine is sourced from PubChem (CID 112590452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).