[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium

C12H20N5+ — CID 23132187

IUPAC[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
SMILESCc1cc(N2CCC([NH+]=C(N)N)C2)ccc1N
InChIInChI=1S/C12H19N5/c1-8-6-10(2-3-11(8)13)17-5-4-9(7-17)16-12(14)15/h2-3,6,9H,4-5,7,13H2,1H3,(H4,14,15,16)/p+1
InChIKeyYZWSOAULLSKWJF-UHFFFAOYSA-O
MW234.33 g/mol
LogP-1.49
Rot. Bonds2

About [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium

[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium (PubChem CID 23132187) has the molecular formula C12H20N5+ and a molecular weight of 234.33 g/mol. Its IUPAC name is [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
PubChem CID23132187
Molecular FormulaC12H20N5+
Molecular Weight234.33 g/mol
Exact Mass234.17
IUPAC Name[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
SMILESCc1cc(N2CCC([NH+]=C(N)N)C2)ccc1N
InChIInChI=1S/C12H19N5/c1-8-6-10(2-3-11(8)13)17-5-4-9(7-17)16-12(14)15/h2-3,6,9H,4-5,7,13H2,1H3,(H4,14,15,16)/p+1
InChIKeyYZWSOAULLSKWJF-UHFFFAOYSA-O
XLogP-1.49
TPSA95.27 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium?
The IUPAC name of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium (CID 23132187) is [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium.
What is the SMILES notation for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium?
The canonical SMILES for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium is Cc1cc(N2CCC([NH+]=C(N)N)C2)ccc1N.
What is the InChIKey of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium?
The InChIKey is YZWSOAULLSKWJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19N5/c1-8-6-10(2-3-11(8)13)17-5-4-9(7-17)16-12(14)15/h2-3,6,9H,4-5,7,13H2,1H3,(H4,14,15,16)/p+1.
What are the key properties of [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium?
[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium has a molecular weight of 234.33 g/mol, XLogP of -1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium is sourced from PubChem (CID 23132187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).