N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide

C13H17NO — CID 11447032

IUPACN-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide
SMILESC#CC[N+](C)([O-])C(C)Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
InChIKeyIVFPCTFUZXEDKP-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.20
Rot. Bonds4

About N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide

N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide (PubChem CID 11447032) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide.

Molecular Properties

Compound NameN-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide
PubChem CID11447032
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC NameN-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide
SMILESC#CC[N+](C)([O-])C(C)Cc1ccccc1
InChIInChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
InChIKeyIVFPCTFUZXEDKP-UHFFFAOYSA-N
XLogP2.20
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide?
The IUPAC name of N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide (CID 11447032) is N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide.
What is the SMILES notation for N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide?
The canonical SMILES for N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide is C#CC[N+](C)([O-])C(C)Cc1ccccc1.
What is the InChIKey of N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide?
The InChIKey is IVFPCTFUZXEDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3.
What are the key properties of N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide?
N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide has a molecular weight of 203.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide is sourced from PubChem (CID 11447032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).