5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline

C13H18BrN3O2 — CID 65343623

IUPAC5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCCC1CCCNC1
InChIInChI=1S/C13H18BrN3O2/c14-11-3-4-13(17(18)19)12(8-11)16-7-5-10-2-1-6-15-9-10/h3-4,8,10,15-16H,1-2,5-7,9H2
InChIKeyQNKCJMDVMSOAPN-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.16
Rot. Bonds5

About 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline

5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline (PubChem CID 65343623) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
PubChem CID65343623
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCCC1CCCNC1
InChIInChI=1S/C13H18BrN3O2/c14-11-3-4-13(17(18)19)12(8-11)16-7-5-10-2-1-6-15-9-10/h3-4,8,10,15-16H,1-2,5-7,9H2
InChIKeyQNKCJMDVMSOAPN-UHFFFAOYSA-N
XLogP3.16
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248226
N-(4-bromo-2-nitrophenyl)-2-piperidin-3-ylacetamide
CID 62674890
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
5-bromo-2-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 65343067
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 63629259
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
2-(2-nitroanilino)-N-(2-piperidin-3-ylethyl)acetamide
CID 119557911
4-methyl-5-nitro-N-(2-piperidin-3-ylethyl)pyridin-2-amine
CID 79176343

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The IUPAC name of 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline (CID 65343623) is 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The canonical SMILES for 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline is O=[N+]([O-])c1ccc(Br)cc1NCCC1CCCNC1.
What is the InChIKey of 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The InChIKey is QNKCJMDVMSOAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-11-3-4-13(17(18)19)12(8-11)16-7-5-10-2-1-6-15-9-10/h3-4,8,10,15-16H,1-2,5-7,9H2.
What are the key properties of 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline has a molecular weight of 328.21 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline is sourced from PubChem (CID 65343623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).