N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride

C12H19Cl2N3O — CID 21087634

IUPACN-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCC(=O)NC1CCN(c2ccc(N)cc2)C1.Cl.Cl
InChIInChI=1S/C12H17N3O.2ClH/c1-9(16)14-11-6-7-15(8-11)12-4-2-10(13)3-5-12;;/h2-5,11H,6-8,13H2,1H3,(H,14,16);2*1H
InChIKeyXXSQQOLWGHJGGY-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.83
Rot. Bonds2

About N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride

N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride (PubChem CID 21087634) has the molecular formula C12H19Cl2N3O and a molecular weight of 292.21 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
PubChem CID21087634
Molecular FormulaC12H19Cl2N3O
Molecular Weight292.21 g/mol
Exact Mass291.09
IUPAC NameN-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCC(=O)NC1CCN(c2ccc(N)cc2)C1.Cl.Cl
InChIInChI=1S/C12H17N3O.2ClH/c1-9(16)14-11-6-7-15(8-11)12-4-2-10(13)3-5-12;;/h2-5,11H,6-8,13H2,1H3,(H,14,16);2*1H
InChIKeyXXSQQOLWGHJGGY-UHFFFAOYSA-N
XLogP1.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.83
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

N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
CID 68687226
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
N-[1-[5-amino-6-(dimethylamino)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 22598704
1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone
CID 142931755
2-amino-N-[1-(4-bromophenyl)pyrrolidin-3-yl]acetamide
CID 119876264
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 67147715
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
N-[1-[6-(3-acetamidopyrrolidin-1-yl)-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 138033621

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
The IUPAC name of N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride (CID 21087634) is N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
The canonical SMILES for N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride is CC(=O)NC1CCN(c2ccc(N)cc2)C1.Cl.Cl.
What is the InChIKey of N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
The InChIKey is XXSQQOLWGHJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.2ClH/c1-9(16)14-11-6-7-15(8-11)12-4-2-10(13)3-5-12;;/h2-5,11H,6-8,13H2,1H3,(H,14,16);2*1H.
What are the key properties of N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride?
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride has a molecular weight of 292.21 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride is sourced from PubChem (CID 21087634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).