[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride

C12H15BrClN3O3 — CID 119632797

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrN3O3.ClH/c13-11-6-8(16(18)19)3-4-10(11)12(17)15-5-1-2-9(15)7-14;/h3-4,6,9H,1-2,5,7,14H2;1H
InChIKeyLACTUBARZVLWSR-UHFFFAOYSA-N
MW364.63 g/mol
LogP2.34
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride (PubChem CID 119632797) has the molecular formula C12H15BrClN3O3 and a molecular weight of 364.63 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
PubChem CID119632797
Molecular FormulaC12H15BrClN3O3
Molecular Weight364.63 g/mol
Exact Mass363.00
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H14BrN3O3.ClH/c13-11-6-8(16(18)19)3-4-10(11)12(17)15-5-1-2-9(15)7-14;/h3-4,6,9H,1-2,5,7,14H2;1H
InChIKeyLACTUBARZVLWSR-UHFFFAOYSA-N
XLogP2.34
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 52.34
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-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
[2-(aminomethyl)piperidin-1-yl]-(2-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119468080
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119633395

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride (CID 119632797) is [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride?
The InChIKey is LACTUBARZVLWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3.ClH/c13-11-6-8(16(18)19)3-4-10(11)12(17)15-5-1-2-9(15)7-14;/h3-4,6,9H,1-2,5,7,14H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride has a molecular weight of 364.63 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119632797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).