4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline

C13H18BrN3O2 — CID 62047256

IUPAC4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C13H18BrN3O2/c1-9(10-3-2-6-15-8-10)16-12-5-4-11(14)7-13(12)17(18)19/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3
InChIKeyJOTMVZPVODOONC-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.16
Rot. Bonds4

About 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline

4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline (PubChem CID 62047256) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
PubChem CID62047256
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
SMILESCC(Nc1ccc(Br)cc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C13H18BrN3O2/c1-9(10-3-2-6-15-8-10)16-12-5-4-11(14)7-13(12)17(18)19/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3
InChIKeyJOTMVZPVODOONC-UHFFFAOYSA-N
XLogP3.16
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

3-nitro-N-(1-piperidin-3-ylethyl)pyridin-4-amine
CID 62045707
4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 43746560
(3R)-N-(4-bromo-2-nitrophenyl)piperidine-3-carboxamide
CID 81124120
4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62911788
N-(4-bromo-2-nitrophenyl)-2-piperidin-3-ylacetamide
CID 62674890
3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 112649430
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
N-(4-bromo-2-nitrophenyl)piperidine-4-carboxamide
CID 43711563
2-(4-bromo-2-nitroanilino)-2-cyclohexylacetic acid
CID 63500765
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
CID 131729090
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline (CID 62047256) is 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline is CC(Nc1ccc(Br)cc1[N+](=O)[O-])C1CCCNC1.
What is the InChIKey of 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline?
The InChIKey is JOTMVZPVODOONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9(10-3-2-6-15-8-10)16-12-5-4-11(14)7-13(12)17(18)19/h4-5,7,9-10,15-16H,2-3,6,8H2,1H3.
What are the key properties of 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline?
4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline has a molecular weight of 328.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline is sourced from PubChem (CID 62047256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).