(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C14H20ClN3O4 — CID 119542171

IUPAC(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-15-8-10-5-6-16(9-10)14(18)12-7-11(17(19)20)3-4-13(12)21-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H
InChIKeyQYQZJHPRWMYSHH-UHFFFAOYSA-N
MW329.78 g/mol
LogP1.71
Rot. Bonds5

About (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119542171) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119542171
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl
InChIInChI=1S/C14H19N3O4.ClH/c1-15-8-10-5-6-16(9-10)14(18)12-7-11(17(19)20)3-4-13(12)21-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H
InChIKeyQYQZJHPRWMYSHH-UHFFFAOYSA-N
XLogP1.71
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
(5-fluoro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542164
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119542171) is (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2OC)C1.Cl.
What is the InChIKey of (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is QYQZJHPRWMYSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.ClH/c1-15-8-10-5-6-16(9-10)14(18)12-7-11(17(19)20)3-4-13(12)21-2;/h3-4,7,10,15H,5-6,8-9H2,1-2H3;1H.
What are the key properties of (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 329.78 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119542171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).