methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride

C15H23ClN4 — CID 159322780

IUPACmethane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride
SMILESC.C[n+]1ccn(C2CCN(c3ccc(N)cc3)C2)c1.[Cl-]
InChIInChI=1S/C14H19N4.CH4.ClH/c1-16-8-9-18(11-16)14-6-7-17(10-14)13-4-2-12(15)3-5-13;;/h2-5,8-9,11,14H,6-7,10,15H2,1H3;1H4;1H/q+1;;/p-1
InChIKeyKXYXUNMQKXQRDB-UHFFFAOYSA-M
MW294.83 g/mol
LogP-1.01
Rot. Bonds2

About methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride

methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride (PubChem CID 159322780) has the molecular formula C15H23ClN4 and a molecular weight of 294.83 g/mol. Its IUPAC name is methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride.

Molecular Properties

Compound Namemethane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride
PubChem CID159322780
Molecular FormulaC15H23ClN4
Molecular Weight294.83 g/mol
Exact Mass294.16
IUPAC Namemethane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride
SMILESC.C[n+]1ccn(C2CCN(c3ccc(N)cc3)C2)c1.[Cl-]
InChIInChI=1S/C14H19N4.CH4.ClH/c1-16-8-9-18(11-16)14-6-7-17(10-14)13-4-2-12(15)3-5-13;;/h2-5,8-9,11,14H,6-7,10,15H2,1H3;1H4;1H/q+1;;/p-1
InChIKeyKXYXUNMQKXQRDB-UHFFFAOYSA-M
XLogP-1.01
TPSA38.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]azanium dichloride
CID 11483869
2-methyl-4,6-bis[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]benzene-1,3-diol
CID 87205472
3-hydroxy-2-methyl-6-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]imino-4-[[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]phenyl]methyl]cyclohexa-2,4-dien-1-one
CID 58150923
methanesulfonate;4-[4-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]pyrrolidin-1-yl]aniline
CID 87939968
4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]aniline;methanethiol
CID 169149047
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
CID 70313854
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
5-amino-4-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-2-[4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-one;[1-[4-[[4-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]imino-6-oxocyclohexa-1,4-dien-1-yl]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium;[1-[4-[[2-amino-4-oxo-5-[4-[3-(trimethylazaniumyl)pyrrolidin-1-yl]anilino]cyclohexa-2,5-dien-1-ylidene]amino]phenyl]pyrrolidin-3-yl]-trimethylazanium
CID 161375843
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride
CID 89105713
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414

Frequently Asked Questions

What is the IUPAC name of methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride?
The IUPAC name of methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride (CID 159322780) is methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride.
What is the SMILES notation for methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride?
The canonical SMILES for methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride is C.C[n+]1ccn(C2CCN(c3ccc(N)cc3)C2)c1.[Cl-].
What is the InChIKey of methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride?
The InChIKey is KXYXUNMQKXQRDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N4.CH4.ClH/c1-16-8-9-18(11-16)14-6-7-17(10-14)13-4-2-12(15)3-5-13;;/h2-5,8-9,11,14H,6-7,10,15H2,1H3;1H4;1H/q+1;;/p-1.
What are the key properties of methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride?
methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride has a molecular weight of 294.83 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[3-(3-methylimidazol-3-ium-1-yl)pyrrolidin-1-yl]aniline;chloride is sourced from PubChem (CID 159322780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).