5-butoxy-5-methylhexan-3-amine

C11H25NO — CID 146557244

IUPAC5-butoxy-5-methylhexan-3-amine
SMILESCCCCOC(C)(C)CC(N)CC
InChIInChI=1S/C11H25NO/c1-5-7-8-13-11(3,4)9-10(12)6-2/h10H,5-9,12H2,1-4H3
InChIKeyAWDJVHANBQBPIS-UHFFFAOYSA-N
MW187.33 g/mol
LogP2.71
Rot. Bonds7

About 5-butoxy-5-methylhexan-3-amine

5-butoxy-5-methylhexan-3-amine (PubChem CID 146557244) has the molecular formula C11H25NO and a molecular weight of 187.33 g/mol. Its IUPAC name is 5-butoxy-5-methylhexan-3-amine.

Molecular Properties

Compound Name5-butoxy-5-methylhexan-3-amine
PubChem CID146557244
Molecular FormulaC11H25NO
Molecular Weight187.33 g/mol
Exact Mass187.19
IUPAC Name5-butoxy-5-methylhexan-3-amine
SMILESCCCCOC(C)(C)CC(N)CC
InChIInChI=1S/C11H25NO/c1-5-7-8-13-11(3,4)9-10(12)6-2/h10H,5-9,12H2,1-4H3
InChIKeyAWDJVHANBQBPIS-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-methylhexan-3-amine?
The IUPAC name of 5-butoxy-5-methylhexan-3-amine (CID 146557244) is 5-butoxy-5-methylhexan-3-amine.
What is the SMILES notation for 5-butoxy-5-methylhexan-3-amine?
The canonical SMILES for 5-butoxy-5-methylhexan-3-amine is CCCCOC(C)(C)CC(N)CC.
What is the InChIKey of 5-butoxy-5-methylhexan-3-amine?
The InChIKey is AWDJVHANBQBPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO/c1-5-7-8-13-11(3,4)9-10(12)6-2/h10H,5-9,12H2,1-4H3.
What are the key properties of 5-butoxy-5-methylhexan-3-amine?
5-butoxy-5-methylhexan-3-amine has a molecular weight of 187.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-methylhexan-3-amine is sourced from PubChem (CID 146557244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).