N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane

C12H25N2+ — CID 159563404

IUPACN-tert-butyl-1-methylpyridin-1-ium-4-amine;methane
SMILESC.C.C[n+]1ccc(NC(C)(C)C)cc1
InChIInChI=1S/C10H16N2.2CH4/c1-10(2,3)11-9-5-7-12(4)8-6-9;;/h5-8H,1-4H3;2*1H4/p+1
InChIKeyRAVDBKODWXSANM-UHFFFAOYSA-O
MW197.35 g/mol
LogP2.99
Rot. Bonds1

About N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane

N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane (PubChem CID 159563404) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane.

Molecular Properties

Compound NameN-tert-butyl-1-methylpyridin-1-ium-4-amine;methane
PubChem CID159563404
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC NameN-tert-butyl-1-methylpyridin-1-ium-4-amine;methane
SMILESC.C.C[n+]1ccc(NC(C)(C)C)cc1
InChIInChI=1S/C10H16N2.2CH4/c1-10(2,3)11-9-5-7-12(4)8-6-9;;/h5-8H,1-4H3;2*1H4/p+1
InChIKeyRAVDBKODWXSANM-UHFFFAOYSA-O
XLogP2.99
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-4-amine diiodide
CID 71774165
N-tert-butyl-4-ethylaniline
CID 58745565
1,3-bis(1-methylpyridin-1-ium-4-yl)urea
CID 71396431
4-N-tert-butyl-1-N-phenylbenzene-1,4-diamine
CID 22245212
4-N-tert-butylbenzene-1,2,4-triamine
CID 106750276
N-tert-butyl-4-prop-1-enylaniline
CID 145066501
N-[4-(tert-butylamino)phenyl]-3,4-difluorobenzamide
CID 112984906
1-N-[4-(aminomethyl)phenyl]-4-N-tert-butylbenzene-1,4-diamine
CID 166062456
carbanide;1,4-dimethylpyridin-1-ium
CID 158890367
N-[4-(tert-butylamino)phenyl]propane-1-sulfonamide
CID 112984927
4-[(1S,2R)-2-aminocyclopropyl]-N-tert-butylaniline
CID 167361054
N-tert-butyl-4-(4-methylphenyl)sulfonylaniline
CID 22358267

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane?
The IUPAC name of N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane (CID 159563404) is N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane.
What is the SMILES notation for N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane?
The canonical SMILES for N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane is C.C.C[n+]1ccc(NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane?
The InChIKey is RAVDBKODWXSANM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N2.2CH4/c1-10(2,3)11-9-5-7-12(4)8-6-9;;/h5-8H,1-4H3;2*1H4/p+1.
What are the key properties of N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane?
N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane has a molecular weight of 197.35 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-methylpyridin-1-ium-4-amine;methane is sourced from PubChem (CID 159563404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).