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

C14H20ClN3O3 — CID 119649039

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1C.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-10-5-6-11(17(19)20)8-13(10)14(18)16-7-3-4-12(16)9-15-2;/h5-6,8,12,15H,3-4,7,9H2,1-2H3;1H
InChIKeyVZGLFILMJBVUCZ-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.15
Rot. Bonds4

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

[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119649039) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
PubChem CID119649039
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1C.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-10-5-6-11(17(19)20)8-13(10)14(18)16-7-3-4-12(16)9-15-2;/h5-6,8,12,15H,3-4,7,9H2,1-2H3;1H
InChIKeyVZGLFILMJBVUCZ-UHFFFAOYSA-N
XLogP2.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
2-(methylaminomethyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 115316419
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
N-methyl-1-[1-(2-methyl-5-nitrophenyl)piperidin-2-yl]methanamine
CID 63253758
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115316370
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride (CID 119649039) is [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride is CNCC1CCCN1C(=O)c1cc([N+](=O)[O-])ccc1C.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is VZGLFILMJBVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-10-5-6-11(17(19)20)8-13(10)14(18)16-7-3-4-12(16)9-15-2;/h5-6,8,12,15H,3-4,7,9H2,1-2H3;1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119649039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).