N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine

C14H20BrN3O2 — CID 43222294

IUPACN-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BrN3O2/c1-10(2)17-7-5-12(6-8-17)16-13-4-3-11(15)9-14(13)18(19)20/h3-4,9-10,12,16H,5-8H2,1-2H3
InChIKeyNVKXOPHKBYJNPH-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.64
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine

N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine (PubChem CID 43222294) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
PubChem CID43222294
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BrN3O2/c1-10(2)17-7-5-12(6-8-17)16-13-4-3-11(15)9-14(13)18(19)20/h3-4,9-10,12,16H,5-8H2,1-2H3
InChIKeyNVKXOPHKBYJNPH-UHFFFAOYSA-N
XLogP3.64
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.64
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

N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
N-(5-bromo-2-fluorophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43555455
4-(cyclopropylamino)-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047047
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
N-(4-bromo-2-chlorophenyl)-1-propan-2-ylazepan-4-amine
CID 65074191
4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
CID 159558435
N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
CID 122157101

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine (CID 43222294) is N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine is CC(C)N1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine?
The InChIKey is NVKXOPHKBYJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10(2)17-7-5-12(6-8-17)16-13-4-3-11(15)9-14(13)18(19)20/h3-4,9-10,12,16H,5-8H2,1-2H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine?
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine has a molecular weight of 342.24 g/mol, XLogP of 3.64, 4 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)-1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 43222294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).