N,4-dimethyl-N-propylbenzeneamine oxide

C11H17NO — CID 134995998

IUPACN,4-dimethyl-N-propylbenzeneamine oxide
SMILESCCC[N+](C)([O-])c1ccc(C)cc1
InChIInChI=1S/C11H17NO/c1-4-9-12(3,13)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyFBKTWDORGCAEEP-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.84
Rot. Bonds3

About N,4-dimethyl-N-propylbenzeneamine oxide

N,4-dimethyl-N-propylbenzeneamine oxide (PubChem CID 134995998) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N,4-dimethyl-N-propylbenzeneamine oxide.

Molecular Properties

Compound NameN,4-dimethyl-N-propylbenzeneamine oxide
PubChem CID134995998
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN,4-dimethyl-N-propylbenzeneamine oxide
SMILESCCC[N+](C)([O-])c1ccc(C)cc1
InChIInChI=1S/C11H17NO/c1-4-9-12(3,13)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyFBKTWDORGCAEEP-UHFFFAOYSA-N
XLogP2.84
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-propylbenzeneamine oxide?
The IUPAC name of N,4-dimethyl-N-propylbenzeneamine oxide (CID 134995998) is N,4-dimethyl-N-propylbenzeneamine oxide.
What is the SMILES notation for N,4-dimethyl-N-propylbenzeneamine oxide?
The canonical SMILES for N,4-dimethyl-N-propylbenzeneamine oxide is CCC[N+](C)([O-])c1ccc(C)cc1.
What is the InChIKey of N,4-dimethyl-N-propylbenzeneamine oxide?
The InChIKey is FBKTWDORGCAEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-9-12(3,13)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of N,4-dimethyl-N-propylbenzeneamine oxide?
N,4-dimethyl-N-propylbenzeneamine oxide has a molecular weight of 179.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-propylbenzeneamine oxide is sourced from PubChem (CID 134995998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).