(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride

C21H40Cl2N4 — CID 173087856

IUPAC(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride
SMILESCCCC(N)C(C)C(C)(C)[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.Cl.[Cl-]
InChIInChI=1S/C21H39N4.2ClH/c1-7-8-20(23)16(2)21(3,4)25(5,6)19-13-14-24(15-19)18-11-9-17(22)10-12-18;;/h9-12,16,19-20H,7-8,13-15,22-23H2,1-6H3;2*1H/q+1;;/p-1
InChIKeyWMHJLTKBMPBOFC-UHFFFAOYSA-M
MW419.49 g/mol
LogP0.89
Rot. Bonds7

About (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride

(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride (PubChem CID 173087856) has the molecular formula C21H40Cl2N4 and a molecular weight of 419.49 g/mol. Its IUPAC name is (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride
PubChem CID173087856
Molecular FormulaC21H40Cl2N4
Molecular Weight419.49 g/mol
Exact Mass418.26
IUPAC Name(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride
SMILESCCCC(N)C(C)C(C)(C)[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.Cl.[Cl-]
InChIInChI=1S/C21H39N4.2ClH/c1-7-8-20(23)16(2)21(3,4)25(5,6)19-13-14-24(15-19)18-11-9-17(22)10-12-18;;/h9-12,16,19-20H,7-8,13-15,22-23H2,1-6H3;2*1H/q+1;;/p-1
InChIKeyWMHJLTKBMPBOFC-UHFFFAOYSA-M
XLogP0.89
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Related Compounds

bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-(2-hydroxyethyl)-dimethylazanium);hydrochloride
CID 173087851
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-pentylazanium;[1-(4-aminophenyl)pyrrolidin-3-yl]-hexyl-dimethylazanium;hydroiodide
CID 173087981
[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethyl-propylazanium;propyl sulfate
CID 18668002
4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline
CID 129499176
1-(4-aminophenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 82044943
bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474
4-[4-(2-methylpentyl)piperazin-1-yl]aniline
CID 62265544
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
(1R)-1-[5-(4-propylpiperidin-1-yl)-2-pyridinyl]ethanamine
CID 83122530
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]butan-1-amine
CID 83981414
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414

Frequently Asked Questions

What is the IUPAC name of (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride?
The IUPAC name of (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride (CID 173087856) is (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride.
What is the SMILES notation for (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride?
The canonical SMILES for (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride is CCCC(N)C(C)C(C)(C)[N+](C)(C)C1CCN(c2ccc(N)cc2)C1.Cl.[Cl-].
What is the InChIKey of (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride?
The InChIKey is WMHJLTKBMPBOFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H39N4.2ClH/c1-7-8-20(23)16(2)21(3,4)25(5,6)19-13-14-24(15-19)18-11-9-17(22)10-12-18;;/h9-12,16,19-20H,7-8,13-15,22-23H2,1-6H3;2*1H/q+1;;/p-1.
What are the key properties of (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride?
(4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride has a molecular weight of 419.49 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,3-dimethylheptan-2-yl)-[1-(4-aminophenyl)pyrrolidin-3-yl]-dimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 173087856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).