1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine

C12H16BrN3O2 — CID 79867412

IUPAC1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
SMILESCC1CN(c2cc(Br)ccc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C12H16BrN3O2/c1-8-7-15(5-4-10(8)14)12-6-9(13)2-3-11(12)16(17)18/h2-3,6,8,10H,4-5,7,14H2,1H3
InChIKeyBFQFPUPHRXCPJP-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.53
Rot. Bonds2

About 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine

1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine (PubChem CID 79867412) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
PubChem CID79867412
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
SMILESCC1CN(c2cc(Br)ccc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C12H16BrN3O2/c1-8-7-15(5-4-10(8)14)12-6-9(13)2-3-11(12)16(17)18/h2-3,6,8,10H,4-5,7,14H2,1H3
InChIKeyBFQFPUPHRXCPJP-UHFFFAOYSA-N
XLogP2.53
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.53
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

1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
1-(5-bromo-2-methoxyphenyl)-3-methylpiperidin-4-amine
CID 54976599
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
3-methyl-1-(2-methyl-6-nitrophenyl)piperidin-4-amine
CID 115553937
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
3-methyl-1-(5-nitroquinolin-6-yl)piperidin-4-amine
CID 79874850

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine (CID 79867412) is 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine is CC1CN(c2cc(Br)ccc2[N+](=O)[O-])CCC1N.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine?
The InChIKey is BFQFPUPHRXCPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8-7-15(5-4-10(8)14)12-6-9(13)2-3-11(12)16(17)18/h2-3,6,8,10H,4-5,7,14H2,1H3.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine?
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine has a molecular weight of 314.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine is sourced from PubChem (CID 79867412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).