4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline

C16H23N3O2 — CID 79536425

IUPAC4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
SMILESO=[N+]([O-])c1ccc(NC2CCCCC2C2CCCN2)cc1
InChIInChI=1S/C16H23N3O2/c20-19(21)13-9-7-12(8-10-13)18-16-5-2-1-4-14(16)15-6-3-11-17-15/h7-10,14-18H,1-6,11H2
InChIKeyKEHZXORSFMRBOV-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.32
Rot. Bonds4

About 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline

4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline (PubChem CID 79536425) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
PubChem CID79536425
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
SMILESO=[N+]([O-])c1ccc(NC2CCCCC2C2CCCN2)cc1
InChIInChI=1S/C16H23N3O2/c20-19(21)13-9-7-12(8-10-13)18-16-5-2-1-4-14(16)15-6-3-11-17-15/h7-10,14-18H,1-6,11H2
InChIKeyKEHZXORSFMRBOV-UHFFFAOYSA-N
XLogP3.32
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

2-methyl-4-nitro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 79536624
4-[(2-piperidin-2-ylcyclopentyl)amino]phenol
CID 79545447
4-methoxy-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 79543661
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
N-(2-pyrrolidin-2-ylcyclohexyl)-1H-indol-5-amine
CID 79539275
1-methyl-5-[(2-pyrrolidin-2-ylcyclohexyl)amino]pyridin-2-one
CID 79549728
N-(2-pyrrolidin-2-ylcyclohexyl)-1H-indazol-5-amine
CID 79536417
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
N-(2-piperidin-2-ylcyclopentyl)thiophen-3-amine
CID 79545411
4-fluoro-3-methoxy-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
CID 114838335
4-bromo-3-chloro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 107619264
N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine
CID 79536079

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The IUPAC name of 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline (CID 79536425) is 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline.
What is the SMILES notation for 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The canonical SMILES for 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline is O=[N+]([O-])c1ccc(NC2CCCCC2C2CCCN2)cc1.
What is the InChIKey of 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
The InChIKey is KEHZXORSFMRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-19(21)13-9-7-12(8-10-13)18-16-5-2-1-4-14(16)15-6-3-11-17-15/h7-10,14-18H,1-6,11H2.
What are the key properties of 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline?
4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline has a molecular weight of 289.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline is sourced from PubChem (CID 79536425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).