4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline

C15H24N3+ — CID 20829218

IUPAC4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline
SMILESC[N+]1(C2CCN(c3ccc(N)cc3)C2)CCCC1
InChIInChI=1S/C15H24N3/c1-18(10-2-3-11-18)15-8-9-17(12-15)14-6-4-13(16)5-7-14/h4-7,15H,2-3,8-12,16H2,1H3/q+1
InChIKeyFMBLALUNDNKPOE-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.09
Rot. Bonds2

About 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline

4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline (PubChem CID 20829218) has the molecular formula C15H24N3+ and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline
PubChem CID20829218
Molecular FormulaC15H24N3+
Molecular Weight246.38 g/mol
Exact Mass246.20
IUPAC Name4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline
SMILESC[N+]1(C2CCN(c3ccc(N)cc3)C2)CCCC1
InChIInChI=1S/C15H24N3/c1-18(10-2-3-11-18)15-8-9-17(12-15)14-6-4-13(16)5-7-14/h4-7,15H,2-3,8-12,16H2,1H3/q+1
InChIKeyFMBLALUNDNKPOE-UHFFFAOYSA-N
XLogP2.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline?
The IUPAC name of 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline (CID 20829218) is 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline is C[N+]1(C2CCN(c3ccc(N)cc3)C2)CCCC1.
What is the InChIKey of 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline?
The InChIKey is FMBLALUNDNKPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N3/c1-18(10-2-3-11-18)15-8-9-17(12-15)14-6-4-13(16)5-7-14/h4-7,15H,2-3,8-12,16H2,1H3/q+1.
What are the key properties of 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline?
4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline has a molecular weight of 246.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 20829218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).