3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide

C12H19N3O2 — CID 58529218

IUPAC3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide
SMILESCN(C)C1CCN(c2cccc([NH+]([O-])O)c2)C1
InChIInChI=1S/C12H19N3O2/c1-13(2)12-6-7-14(9-12)10-4-3-5-11(8-10)15(16)17/h3-5,8,12,15-16H,6-7,9H2,1-2H3
InChIKeyHEWIGYDZPNMQEG-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.23
Rot. Bonds3

About 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide

3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 58529218) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID58529218
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide
SMILESCN(C)C1CCN(c2cccc([NH+]([O-])O)c2)C1
InChIInChI=1S/C12H19N3O2/c1-13(2)12-6-7-14(9-12)10-4-3-5-11(8-10)15(16)17/h3-5,8,12,15-16H,6-7,9H2,1-2H3
InChIKeyHEWIGYDZPNMQEG-UHFFFAOYSA-N
XLogP0.23
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-methylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164363
6-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-1-methyl-3H-indol-2-one
CID 81309665
[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]methanol
CID 63164119
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
5-[3-(dimethylamino)pyrrolidin-1-yl]-2-(1-hydroxyethyl)phenol
CID 79603845
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
2-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63537032
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
CID 66702570
1-[3-(4-bromoimidazol-1-yl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 171101377

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide (CID 58529218) is 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide is CN(C)C1CCN(c2cccc([NH+]([O-])O)c2)C1.
What is the InChIKey of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is HEWIGYDZPNMQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-13(2)12-6-7-14(9-12)10-4-3-5-11(8-10)15(16)17/h3-5,8,12,15-16H,6-7,9H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide?
3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 237.30 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 58529218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).