[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride

C13H18ClN3O3 — CID 120804354

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-13(8-14)6-7-15(9-13)12(17)10-4-2-3-5-11(10)16(18)19;/h2-5H,6-9,14H2,1H3;1H
InChIKeyRUJRAHCITDXGSG-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.83
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride (PubChem CID 120804354) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
PubChem CID120804354
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-13(8-14)6-7-15(9-13)12(17)10-4-2-3-5-11(10)16(18)19;/h2-5H,6-9,14H2,1H3;1H
InChIKeyRUJRAHCITDXGSG-UHFFFAOYSA-N
XLogP1.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.83
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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 120804313
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120809562
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120805838
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(N-methylanilino)phenyl]methanone;hydrochloride
CID 120810010
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
CID 120804184
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
CID 120809292

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride (CID 120804354) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride is CC1(CN)CCN(C(=O)c2ccccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride?
The InChIKey is RUJRAHCITDXGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-13(8-14)6-7-15(9-13)12(17)10-4-2-3-5-11(10)16(18)19;/h2-5H,6-9,14H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120804354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).