N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine

C12H16BrN3O2 — CID 114696945

IUPACN-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
SMILESCC1(Nc2ccc(Br)cc2[N+](=O)[O-])CCNCC1
InChIInChI=1S/C12H16BrN3O2/c1-12(4-6-14-7-5-12)15-10-3-2-9(13)8-11(10)16(17)18/h2-3,8,14-15H,4-7H2,1H3
InChIKeyQGVJKAPPJQGUGK-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.91
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine

N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine (PubChem CID 114696945) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
PubChem CID114696945
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
SMILESCC1(Nc2ccc(Br)cc2[N+](=O)[O-])CCNCC1
InChIInChI=1S/C12H16BrN3O2/c1-12(4-6-14-7-5-12)15-10-3-2-9(13)8-11(10)16(17)18/h2-3,8,14-15H,4-7H2,1H3
InChIKeyQGVJKAPPJQGUGK-UHFFFAOYSA-N
XLogP2.91
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine (CID 114696945) is N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine is CC1(Nc2ccc(Br)cc2[N+](=O)[O-])CCNCC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine?
The InChIKey is QGVJKAPPJQGUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(4-6-14-7-5-12)15-10-3-2-9(13)8-11(10)16(17)18/h2-3,8,14-15H,4-7H2,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine?
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine has a molecular weight of 314.18 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine is sourced from PubChem (CID 114696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).