4-benzyl-1-[(3-nitrophenyl)methyl]piperidine

C19H22N2O2 — CID 1377160

IUPAC4-benzyl-1-[(3-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O2/c22-21(23)19-8-4-7-18(14-19)15-20-11-9-17(10-12-20)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2
InChIKeyKNUMSOFBNCPLQD-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.05
Rot. Bonds5

About 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine

4-benzyl-1-[(3-nitrophenyl)methyl]piperidine (PubChem CID 1377160) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(3-nitrophenyl)methyl]piperidine
PubChem CID1377160
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-benzyl-1-[(3-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O2/c22-21(23)19-8-4-7-18(14-19)15-20-11-9-17(10-12-20)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2
InChIKeyKNUMSOFBNCPLQD-UHFFFAOYSA-N
XLogP4.05
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Dimethylamino-4-nitrostilbene
CID 5377793
Phenylpropylamine derivative 3
CID 46212857
LY 97241
CID 175064
4-[(4-dimethylaminophenyl)-(4-nitrophenyl)methyl]-N,N-dimethyl-aniline
CID 220490
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
2-(4-Nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 3124727
1-(3-Methyl-4-nitrophenyl)piperidine
CID 8146215
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371459

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine (CID 1377160) is 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine is O=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine?
The InChIKey is KNUMSOFBNCPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-21(23)19-8-4-7-18(14-19)15-20-11-9-17(10-12-20)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2.
What are the key properties of 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine?
4-benzyl-1-[(3-nitrophenyl)methyl]piperidine has a molecular weight of 310.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(3-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 1377160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).