4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline

C22H27N3O2 — CID 126707408

IUPAC4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline
SMILESNc1ccc(C2CCCN2c2ccc(C3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O2/c23-20-13-10-18(15-22(20)25(26)27)21-7-4-14-24(21)19-11-8-17(9-12-19)16-5-2-1-3-6-16/h8-13,15-16,21H,1-7,14,23H2
InChIKeyHSPJCQRGZSXHEI-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.57
Rot. Bonds4

About 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline

4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline (PubChem CID 126707408) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline
PubChem CID126707408
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline
SMILESNc1ccc(C2CCCN2c2ccc(C3CCCCC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O2/c23-20-13-10-18(15-22(20)25(26)27)21-7-4-14-24(21)19-11-8-17(9-12-19)16-5-2-1-3-6-16/h8-13,15-16,21H,1-7,14,23H2
InChIKeyHSPJCQRGZSXHEI-UHFFFAOYSA-N
XLogP5.57
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine
CID 58226650
4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline
CID 163585874
2-(4-chloro-3-nitrophenyl)-1-(3-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 150065547
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857
4-[5-[4-[(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]-2-pyridinyl]morpholine
CID 126658316
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
4-cyclohexyl-N-(2,4-dinitrophenyl)benzamide
CID 44665405
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
The IUPAC name of 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline (CID 126707408) is 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline.
What is the SMILES notation for 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
The canonical SMILES for 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline is Nc1ccc(C2CCCN2c2ccc(C3CCCCC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
The InChIKey is HSPJCQRGZSXHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c23-20-13-10-18(15-22(20)25(26)27)21-7-4-14-24(21)19-11-8-17(9-12-19)16-5-2-1-3-6-16/h8-13,15-16,21H,1-7,14,23H2.
What are the key properties of 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline has a molecular weight of 365.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline is sourced from PubChem (CID 126707408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).