2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride

C17H27ClN2O2 — CID 119789456

IUPAC2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(C)CCOC1CCN(C(=O)Cc2ccc(N)cc2)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(2)8-10-21-16-7-9-19(12-16)17(20)11-14-3-5-15(18)6-4-14;/h3-6,13,16H,7-12,18H2,1-2H3;1H
InChIKeyOVNJOEOKORUVIM-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.90
Rot. Bonds6

About 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride

2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119789456) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119789456
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCC(C)CCOC1CCN(C(=O)Cc2ccc(N)cc2)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13(2)8-10-21-16-7-9-19(12-16)17(20)11-14-3-5-15(18)6-4-14;/h3-6,13,16H,7-12,18H2,1-2H3;1H
InChIKeyOVNJOEOKORUVIM-UHFFFAOYSA-N
XLogP2.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
2-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119843176
2-(4-aminophenyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102954923
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-aminophenyl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119891661
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119793520
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
2-(4-aminophenyl)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone;hydrochloride
CID 119738132
2-(4-aminophenyl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900175

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119789456) is 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride is CC(C)CCOC1CCN(C(=O)Cc2ccc(N)cc2)C1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is OVNJOEOKORUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-13(2)8-10-21-16-7-9-19(12-16)17(20)11-14-3-5-15(18)6-4-14;/h3-6,13,16H,7-12,18H2,1-2H3;1H.
What are the key properties of 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride?
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119789456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).