4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine

C19H21ClN2O2 — CID 753940

IUPAC4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21ClN2O2/c20-18-6-7-19(22(23)24)17(13-18)14-21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeySYPOYABLPUZIHW-UHFFFAOYSA-N
MW344.84 g/mol
LogP4.70
Rot. Bonds5

About 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine

4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine (PubChem CID 753940) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
PubChem CID753940
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21ClN2O2/c20-18-6-7-19(22(23)24)17(13-18)14-21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeySYPOYABLPUZIHW-UHFFFAOYSA-N
XLogP4.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.70
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-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
CID 2838714
(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 7344095

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine (CID 753940) is 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine is O=[N+]([O-])c1ccc(Cl)cc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine?
The InChIKey is SYPOYABLPUZIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c20-18-6-7-19(22(23)24)17(13-18)14-21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2.
What are the key properties of 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine?
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine has a molecular weight of 344.84 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 753940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).