N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline

C20H23N3O2 — CID 11067706

IUPACN-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(/C=N/[C@@H]2CCCC[C@@H]2CNc2ccccc2)cc1
InChIInChI=1S/C20H23N3O2/c24-23(25)19-12-10-16(11-13-19)14-22-20-9-5-4-6-17(20)15-21-18-7-2-1-3-8-18/h1-3,7-8,10-14,17,20-21H,4-6,9,15H2/b22-14+/t17-,20-/m1/s1
InChIKeyZPBSHBNKKXZUHU-SGECOUMVSA-N
MW337.42 g/mol
LogP4.68
Rot. Bonds6

About N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline

N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline (PubChem CID 11067706) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline
PubChem CID11067706
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(/C=N/[C@@H]2CCCC[C@@H]2CNc2ccccc2)cc1
InChIInChI=1S/C20H23N3O2/c24-23(25)19-12-10-16(11-13-19)14-22-20-9-5-4-6-17(20)15-21-18-7-2-1-3-8-18/h1-3,7-8,10-14,17,20-21H,4-6,9,15H2/b22-14+/t17-,20-/m1/s1
InChIKeyZPBSHBNKKXZUHU-SGECOUMVSA-N
XLogP4.68
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline?
The IUPAC name of N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline (CID 11067706) is N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline.
What is the SMILES notation for N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline?
The canonical SMILES for N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline is O=[N+]([O-])c1ccc(/C=N/[C@@H]2CCCC[C@@H]2CNc2ccccc2)cc1.
What is the InChIKey of N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline?
The InChIKey is ZPBSHBNKKXZUHU-SGECOUMVSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-23(25)19-12-10-16(11-13-19)14-22-20-9-5-4-6-17(20)15-21-18-7-2-1-3-8-18/h1-3,7-8,10-14,17,20-21H,4-6,9,15H2/b22-14+/t17-,20-/m1/s1.
What are the key properties of N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline?
N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline has a molecular weight of 337.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-[(4-nitrophenyl)methylideneamino]cyclohexyl]methyl]aniline is sourced from PubChem (CID 11067706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).