1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone

C17H26ClN3O2 — CID 89265746

IUPAC1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCC(C)(C)CN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)CO)C1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)11-21(12-4-5-15(19)14(18)8-12)13-6-7-20(9-13)16(23)10-22/h4-5,8,13,22H,6-7,9-11,19H2,1-3H3
InChIKeyGTPPXKATJXPKTM-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.37
Rot. Bonds4

About 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone

1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 89265746) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID89265746
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCC(C)(C)CN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)CO)C1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)11-21(12-4-5-15(19)14(18)8-12)13-6-7-20(9-13)16(23)10-22/h4-5,8,13,22H,6-7,9-11,19H2,1-3H3
InChIKeyGTPPXKATJXPKTM-UHFFFAOYSA-N
XLogP2.37
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 89265726
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
1-[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 89265753
(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 89265603
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-cyclopentylmethanone
CID 89265607
[(3S)-3-(4-amino-N-benzyl-3-chloroanilino)pyrrolidin-1-yl]-(3,5-difluorophenyl)methanone
CID 89265758
1-[(3S)-3-[4-amino-3-chloro-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidin-1-yl]-2-methylpentan-1-one
CID 89265647
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
CID 89042099
(4-amino-3-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646832
3-[(4-amino-3-chloro-N-[(3S)-1-methylpyrrolidin-3-yl]anilino)methyl]benzonitrile
CID 89042062

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone (CID 89265746) is 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone is CC(C)(C)CN(c1ccc(N)c(Cl)c1)C1CCN(C(=O)CO)C1.
What is the InChIKey of 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is GTPPXKATJXPKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-17(2,3)11-21(12-4-5-15(19)14(18)8-12)13-6-7-20(9-13)16(23)10-22/h4-5,8,13,22H,6-7,9-11,19H2,1-3H3.
What are the key properties of 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone?
1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 339.87 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-chloro-N-(2,2-dimethylpropyl)anilino]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 89265746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).