1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine

C18H20BrN3O2 — CID 113343345

IUPAC1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCN(Cc3ccccc3)C2)cc1Br
InChIInChI=1S/C18H20BrN3O2/c19-17-11-15(8-9-18(17)22(23)24)20-16-7-4-10-21(13-16)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,20H,4,7,10,12-13H2
InChIKeyBAGCJJAKJWPURE-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.43
Rot. Bonds5

About 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine

1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine (PubChem CID 113343345) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
PubChem CID113343345
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCN(Cc3ccccc3)C2)cc1Br
InChIInChI=1S/C18H20BrN3O2/c19-17-11-15(8-9-18(17)22(23)24)20-16-7-4-10-21(13-16)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,20H,4,7,10,12-13H2
InChIKeyBAGCJJAKJWPURE-UHFFFAOYSA-N
XLogP4.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.43
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-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290566
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 55682147
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
N-(1-benzylpiperidin-3-yl)-3-bromopyridin-4-amine
CID 104777098

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine?
The IUPAC name of 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine (CID 113343345) is 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine.
What is the SMILES notation for 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine?
The canonical SMILES for 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine is O=[N+]([O-])c1ccc(NC2CCCN(Cc3ccccc3)C2)cc1Br.
What is the InChIKey of 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine?
The InChIKey is BAGCJJAKJWPURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-17-11-15(8-9-18(17)22(23)24)20-16-7-4-10-21(13-16)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16,20H,4,7,10,12-13H2.
What are the key properties of 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine?
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine has a molecular weight of 390.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 113343345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).