2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride

C14H24ClN3O — CID 89105713

IUPAC2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC1CCN(c2ccc(N)cc2)C1.[Cl-]
InChIInChI=1S/C14H23N3O.ClH/c1-16(2)9-10-18-14-7-8-17(11-14)13-5-3-12(15)4-6-13;/h3-6,14H,7-11,15H2,1-2H3;1H
InChIKeyRHPDYUNFJRQUPW-UHFFFAOYSA-N
MW285.82 g/mol
LogP-2.99
Rot. Bonds5

About 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride

2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride (PubChem CID 89105713) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride
PubChem CID89105713
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC Name2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride
SMILESC[NH+](C)CCOC1CCN(c2ccc(N)cc2)C1.[Cl-]
InChIInChI=1S/C14H23N3O.ClH/c1-16(2)9-10-18-14-7-8-17(11-14)13-5-3-12(15)4-6-13;/h3-6,14H,7-11,15H2,1-2H3;1H
InChIKeyRHPDYUNFJRQUPW-UHFFFAOYSA-N
XLogP-2.99
TPSA42.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 5-2.99
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'}

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Related Compounds

[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
4-[4-(2-piperidin-4-yloxyethyl)piperidin-1-yl]aniline
CID 164897596
1-[4-(chloromethyl)phenyl]-3-methoxypyrrolidine
CID 103535515
[4-(4-propoxypiperidin-1-yl)phenyl]methanamine
CID 28803528
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
3-[1-(4-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609574
4-[3-[1-[6-[1-[1-(4-aminophenyl)pyrrolidin-3-yl]pyrrolidin-1-ium-1-yl]hexyl]pyrrolidin-1-ium-1-yl]pyrrolidin-1-yl]aniline dichloride
CID 160698764
4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609573
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
CID 129320764

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride (CID 89105713) is 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride is C[NH+](C)CCOC1CCN(c2ccc(N)cc2)C1.[Cl-].
What is the InChIKey of 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride?
The InChIKey is RHPDYUNFJRQUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.ClH/c1-16(2)9-10-18-14-7-8-17(11-14)13-5-3-12(15)4-6-13;/h3-6,14H,7-11,15H2,1-2H3;1H.
What are the key properties of 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride?
2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride has a molecular weight of 285.82 g/mol, XLogP of -2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminophenyl)pyrrolidin-3-yl]oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 89105713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).