[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

C14H19N3O3 — CID 115316370

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCNCC1CCCN1C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-5-3-7-12(17(19)20)13(10)14(18)16-8-4-6-11(16)9-15-2/h3,5,7,11,15H,4,6,8-9H2,1-2H3
InChIKeyJXURZAJCPHDDIY-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds4

About [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 115316370) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID115316370
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCNCC1CCCN1C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-5-3-7-12(17(19)20)13(10)14(18)16-8-4-6-11(16)9-15-2/h3,5,7,11,15H,4,6,8-9H2,1-2H3
InChIKeyJXURZAJCPHDDIY-UHFFFAOYSA-N
XLogP1.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.73
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-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63394257
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[2-(methylaminomethyl)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 63249291
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 115316370) is [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is CNCC1CCCN1C(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is JXURZAJCPHDDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-5-3-7-12(17(19)20)13(10)14(18)16-8-4-6-11(16)9-15-2/h3,5,7,11,15H,4,6,8-9H2,1-2H3.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.73, 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-6-nitrophenyl)methanone is sourced from PubChem (CID 115316370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).