N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride

C13H29ClN2O2 — CID 87315065

IUPACN-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride
SMILESCCC(C)ON(C)C.CCN1C(=O)CCC1C.Cl
InChIInChI=1S/C7H13NO.C6H15NO.ClH/c1-3-8-6(2)4-5-7(8)9;1-5-6(2)8-7(3)4;/h6H,3-5H2,1-2H3;6H,5H2,1-4H3;1H
InChIKeyBDUIKNZHUALKDD-UHFFFAOYSA-N
MW280.84 g/mol
LogP2.72
Rot. Bonds4

About N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride

N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride (PubChem CID 87315065) has the molecular formula C13H29ClN2O2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound NameN-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride
PubChem CID87315065
Molecular FormulaC13H29ClN2O2
Molecular Weight280.84 g/mol
Exact Mass280.19
IUPAC NameN-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride
SMILESCCC(C)ON(C)C.CCN1C(=O)CCC1C.Cl
InChIInChI=1S/C7H13NO.C6H15NO.ClH/c1-3-8-6(2)4-5-7(8)9;1-5-6(2)8-7(3)4;/h6H,3-5H2,1-2H3;6H,5H2,1-4H3;1H
InChIKeyBDUIKNZHUALKDD-UHFFFAOYSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride?
The IUPAC name of N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride (CID 87315065) is N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride is CCC(C)ON(C)C.CCN1C(=O)CCC1C.Cl.
What is the InChIKey of N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride?
The InChIKey is BDUIKNZHUALKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H15NO.ClH/c1-3-8-6(2)4-5-7(8)9;1-5-6(2)8-7(3)4;/h6H,3-5H2,1-2H3;6H,5H2,1-4H3;1H.
What are the key properties of N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride?
N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride has a molecular weight of 280.84 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yloxy-N-methylmethanamine;1-ethyl-5-methylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 87315065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).