N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride

C13H25ClN2 — CID 10490548

IUPACN,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride
SMILESCC1=CC(NC(C)(C)C)=[N+](C(C)(C)C)C1.[Cl-]
InChIInChI=1S/C13H24N2.ClH/c1-10-8-11(14-12(2,3)4)15(9-10)13(5,6)7;/h8H,9H2,1-7H3;1H
InChIKeyGDTOFCBECMHJHW-UHFFFAOYSA-N
MW244.81 g/mol
LogP-0.45
Rot. Bonds

About N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride

N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride (PubChem CID 10490548) has the molecular formula C13H25ClN2 and a molecular weight of 244.81 g/mol. Its IUPAC name is N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride.

Molecular Properties

Compound NameN,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride
PubChem CID10490548
Molecular FormulaC13H25ClN2
Molecular Weight244.81 g/mol
Exact Mass244.17
IUPAC NameN,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride
SMILESCC1=CC(NC(C)(C)C)=[N+](C(C)(C)C)C1.[Cl-]
InChIInChI=1S/C13H24N2.ClH/c1-10-8-11(14-12(2,3)4)15(9-10)13(5,6)7;/h8H,9H2,1-7H3;1H
InChIKeyGDTOFCBECMHJHW-UHFFFAOYSA-N
XLogP-0.45
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 5-0.45
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

N-tert-butyl-2H-pyrrol-5-amine
CID 90244534
(E)-N-tert-butyl-N',2-dimethylbut-2-enimidamide
CID 123271328
3-methyl-N-propan-2-yl-N'-propylbut-2-enimidamide
CID 130433854
N,3-dimethyl-1,2-dihydropyrrol-5-imine
CID 136024635
(E)-4-(tert-butylamino)-3-methyl-4-methyliminobut-2-enimidoyl chloride
CID 170188308
N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine
CID 10490549
3-methyl-N-propan-2-yl-2H-pyrrol-5-amine
CID 157236857

Frequently Asked Questions

What is the IUPAC name of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride?
The IUPAC name of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride (CID 10490548) is N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride.
What is the SMILES notation for N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride?
The canonical SMILES for N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride is CC1=CC(NC(C)(C)C)=[N+](C(C)(C)C)C1.[Cl-].
What is the InChIKey of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride?
The InChIKey is GDTOFCBECMHJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2.ClH/c1-10-8-11(14-12(2,3)4)15(9-10)13(5,6)7;/h8H,9H2,1-7H3;1H.
What are the key properties of N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride?
N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride has a molecular weight of 244.81 g/mol, XLogP of -0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-ditert-butyl-3-methyl-2H-pyrrol-1-ium-5-amine chloride is sourced from PubChem (CID 10490548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).