N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline

C15H21N3O2 — CID 79705735

IUPACN-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cccc(N(CC2CCNCC2)C2CC2)c1
InChIInChI=1S/C15H21N3O2/c19-18(20)15-3-1-2-14(10-15)17(13-4-5-13)11-12-6-8-16-9-7-12/h1-3,10,12-13,16H,4-9,11H2
InChIKeyJZZUWOOJIKCKFB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.56
Rot. Bonds5

About N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline

N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79705735) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID79705735
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cccc(N(CC2CCNCC2)C2CC2)c1
InChIInChI=1S/C15H21N3O2/c19-18(20)15-3-1-2-14(10-15)17(13-4-5-13)11-12-6-8-16-9-7-12/h1-3,10,12-13,16H,4-9,11H2
InChIKeyJZZUWOOJIKCKFB-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline (CID 79705735) is N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline is O=[N+]([O-])c1cccc(N(CC2CCNCC2)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is JZZUWOOJIKCKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-18(20)15-3-1-2-14(10-15)17(13-4-5-13)11-12-6-8-16-9-7-12/h1-3,10,12-13,16H,4-9,11H2.
What are the key properties of N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline?
N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 275.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79705735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).