4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride

C8H20ClNO — CID 138987565

IUPAC4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride
SMILESCC(C)(C)OCCCCN.Cl
InChIInChI=1S/C8H19NO.ClH/c1-8(2,3)10-7-5-4-6-9;/h4-7,9H2,1-3H3;1H
InChIKeyOLVGMKRNMPIBDF-UHFFFAOYSA-N
MW181.71 g/mol
LogP1.96
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride

4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride (PubChem CID 138987565) has the molecular formula C8H20ClNO and a molecular weight of 181.71 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride
PubChem CID138987565
Molecular FormulaC8H20ClNO
Molecular Weight181.71 g/mol
Exact Mass181.12
IUPAC Name4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride
SMILESCC(C)(C)OCCCCN.Cl
InChIInChI=1S/C8H19NO.ClH/c1-8(2,3)10-7-5-4-6-9;/h4-7,9H2,1-3H3;1H
InChIKeyOLVGMKRNMPIBDF-UHFFFAOYSA-N
XLogP1.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.71
LogP ≤ 51.96
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 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride (CID 138987565) is 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride is CC(C)(C)OCCCCN.Cl.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
The InChIKey is OLVGMKRNMPIBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO.ClH/c1-8(2,3)10-7-5-4-6-9;/h4-7,9H2,1-3H3;1H.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride?
4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride has a molecular weight of 181.71 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]butan-1-amine;hydrochloride is sourced from PubChem (CID 138987565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).