1-(3-aminophenyl)-N-tert-butylmethanimine oxide

C11H16N2O — CID 121219580

IUPAC1-(3-aminophenyl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccc(N)c1
InChIInChI=1S/C11H16N2O/c1-11(2,3)13(14)8-9-5-4-6-10(12)7-9/h4-8H,12H2,1-3H3/b13-8-
InChIKeyTYPDCQLUIRJUMJ-JYRVWZFOSA-N
MW192.26 g/mol
LogP2.00
Rot. Bonds1

About 1-(3-aminophenyl)-N-tert-butylmethanimine oxide

1-(3-aminophenyl)-N-tert-butylmethanimine oxide (PubChem CID 121219580) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-tert-butylmethanimine oxide
PubChem CID121219580
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(3-aminophenyl)-N-tert-butylmethanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cccc(N)c1
InChIInChI=1S/C11H16N2O/c1-11(2,3)13(14)8-9-5-4-6-10(12)7-9/h4-8H,12H2,1-3H3/b13-8-
InChIKeyTYPDCQLUIRJUMJ-JYRVWZFOSA-N
XLogP2.00
TPSA52.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(3-aminophenyl)-N-tert-butylmethanimine oxide (CID 121219580) is 1-(3-aminophenyl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(3-aminophenyl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(3-aminophenyl)-N-tert-butylmethanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-tert-butylmethanimine oxide?
The InChIKey is TYPDCQLUIRJUMJ-JYRVWZFOSA-N. The full InChI is InChI=1S/C11H16N2O/c1-11(2,3)13(14)8-9-5-4-6-10(12)7-9/h4-8H,12H2,1-3H3/b13-8-.
What are the key properties of 1-(3-aminophenyl)-N-tert-butylmethanimine oxide?
1-(3-aminophenyl)-N-tert-butylmethanimine oxide has a molecular weight of 192.26 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 121219580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).