N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine

C12H16BrN3O2 — CID 63643232

IUPACN-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
SMILESCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C12H16BrN3O2/c1-15(10-3-2-6-14-8-10)11-5-4-9(13)7-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyPILYNRJFYRGNAE-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.55
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine

N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine (PubChem CID 63643232) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
PubChem CID63643232
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
SMILESCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCNC1
InChIInChI=1S/C12H16BrN3O2/c1-15(10-3-2-6-14-8-10)11-5-4-9(13)7-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyPILYNRJFYRGNAE-UHFFFAOYSA-N
XLogP2.55
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.55
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-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 114281474
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 95632445
5-bromo-N-ethyl-3-nitro-N-piperidin-3-ylpyridin-2-amine
CID 63638104
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
CID 113444462
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine (CID 63643232) is N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine is CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCCNC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine?
The InChIKey is PILYNRJFYRGNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-15(10-3-2-6-14-8-10)11-5-4-9(13)7-12(11)16(17)18/h4-5,7,10,14H,2-3,6,8H2,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine?
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine has a molecular weight of 314.18 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine is sourced from PubChem (CID 63643232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).