1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one

C14H19N3O3 — CID 106592253

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CCCC1CN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-10(11-4-2-5-12(8-11)17(19)20)14(18)16-7-3-6-13(16)9-15/h2,4-5,8,10,13H,3,6-7,9,15H2,1H3
InChIKeyNCAJKUSKHUBDSO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.65
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one (PubChem CID 106592253) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
PubChem CID106592253
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
SMILESCC(C(=O)N1CCCC1CN)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-10(11-4-2-5-12(8-11)17(19)20)14(18)16-7-3-6-13(16)9-15/h2,4-5,8,10,13H,3,6-7,9,15H2,1H3
InChIKeyNCAJKUSKHUBDSO-UHFFFAOYSA-N
XLogP1.65
TPSA89.47 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 ≤ 51.65
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

1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107210059
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
(2S)-N-[(1R)-1-(3-nitrophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95762740
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
1-[2-(3-nitrophenyl)propanoyl]azetidine-3-carboxylic acid
CID 106591979
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
1-[2-(aminomethyl)piperidin-1-yl]-2-pyridin-3-ylpropan-1-one;dihydrochloride
CID 119466897
1-(3-hydroxy-3-methylazetidin-1-yl)-2-(3-nitrophenyl)propan-1-one
CID 106592068

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one (CID 106592253) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one is CC(C(=O)N1CCCC1CN)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
The InChIKey is NCAJKUSKHUBDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(11-4-2-5-12(8-11)17(19)20)14(18)16-7-3-6-13(16)9-15/h2,4-5,8,10,13H,3,6-7,9,15H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 106592253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).