1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine

C13H18BrN3O2 — CID 81459176

IUPAC1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
SMILESCCC1CN(c2ccc(Br)cc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C13H18BrN3O2/c1-2-9-8-16(6-5-11(9)15)12-4-3-10(14)7-13(12)17(18)19/h3-4,7,9,11H,2,5-6,8,15H2,1H3
InChIKeyHIXDTIUUNHOEPB-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.92
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine

1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine (PubChem CID 81459176) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
PubChem CID81459176
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
SMILESCCC1CN(c2ccc(Br)cc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C13H18BrN3O2/c1-2-9-8-16(6-5-11(9)15)12-4-3-10(14)7-13(12)17(18)19/h3-4,7,9,11H,2,5-6,8,15H2,1H3
InChIKeyHIXDTIUUNHOEPB-UHFFFAOYSA-N
XLogP2.92
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.92
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

4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
CID 81451632
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
3-ethyl-1-(4-nitro-2-pyridinyl)piperidin-4-amine
CID 81460791
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine (CID 81459176) is 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine is CCC1CN(c2ccc(Br)cc2[N+](=O)[O-])CCC1N.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine?
The InChIKey is HIXDTIUUNHOEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-2-9-8-16(6-5-11(9)15)12-4-3-10(14)7-13(12)17(18)19/h3-4,7,9,11H,2,5-6,8,15H2,1H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine?
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine has a molecular weight of 328.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine is sourced from PubChem (CID 81459176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).