4-nitro-N-(2-piperidin-1-ylethyl)aniline

C13H19N3O2 — CID 22048125

IUPAC4-nitro-N-(2-piperidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCCCC2)cc1
InChIInChI=1S/C13H19N3O2/c17-16(18)13-6-4-12(5-7-13)14-8-11-15-9-2-1-3-10-15/h4-7,14H,1-3,8-11H2
InChIKeyUJHNFVXZIMVTHN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.49
Rot. Bonds5

About 4-nitro-N-(2-piperidin-1-ylethyl)aniline

4-nitro-N-(2-piperidin-1-ylethyl)aniline (PubChem CID 22048125) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-nitro-N-(2-piperidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2-piperidin-1-ylethyl)aniline
PubChem CID22048125
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-nitro-N-(2-piperidin-1-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCCCC2)cc1
InChIInChI=1S/C13H19N3O2/c17-16(18)13-6-4-12(5-7-13)14-8-11-15-9-2-1-3-10-15/h4-7,14H,1-3,8-11H2
InChIKeyUJHNFVXZIMVTHN-UHFFFAOYSA-N
XLogP2.49
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.49
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

3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
N-(2-piperidin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 62646483

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-piperidin-1-ylethyl)aniline?
The IUPAC name of 4-nitro-N-(2-piperidin-1-ylethyl)aniline (CID 22048125) is 4-nitro-N-(2-piperidin-1-ylethyl)aniline.
What is the SMILES notation for 4-nitro-N-(2-piperidin-1-ylethyl)aniline?
The canonical SMILES for 4-nitro-N-(2-piperidin-1-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCN2CCCCC2)cc1.
What is the InChIKey of 4-nitro-N-(2-piperidin-1-ylethyl)aniline?
The InChIKey is UJHNFVXZIMVTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-16(18)13-6-4-12(5-7-13)14-8-11-15-9-2-1-3-10-15/h4-7,14H,1-3,8-11H2.
What are the key properties of 4-nitro-N-(2-piperidin-1-ylethyl)aniline?
4-nitro-N-(2-piperidin-1-ylethyl)aniline has a molecular weight of 249.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-piperidin-1-ylethyl)aniline is sourced from PubChem (CID 22048125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).