N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline

C21H27N3O2 — CID 10594240

IUPACN-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c25-24(26)21-10-5-4-9-20(21)22-13-6-14-23-15-11-19(12-16-23)17-18-7-2-1-3-8-18/h1-5,7-10,19,22H,6,11-17H2
InChIKeyJOFGNOMILFEKDF-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.35
Rot. Bonds8

About N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline (PubChem CID 10594240) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
PubChem CID10594240
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCCN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c25-24(26)21-10-5-4-9-20(21)22-13-6-14-23-15-11-19(12-16-23)17-18-7-2-1-3-8-18/h1-5,7-10,19,22H,6,11-17H2
InChIKeyJOFGNOMILFEKDF-UHFFFAOYSA-N
XLogP4.35
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
CID 70100793
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline (CID 10594240) is N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCCCN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline?
The InChIKey is JOFGNOMILFEKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-24(26)21-10-5-4-9-20(21)22-13-6-14-23-15-11-19(12-16-23)17-18-7-2-1-3-8-18/h1-5,7-10,19,22H,6,11-17H2.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline?
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline has a molecular weight of 353.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 10594240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).