N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine

C20H27N3O2 — CID 4519706

IUPACN-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H27N3O2/c24-23(25)19-4-3-17(22-5-1-2-6-22)12-18(19)21-20-15-8-13-7-14(10-15)11-16(20)9-13/h3-4,12-16,20-21H,1-2,5-11H2
InChIKeyXTDGLQMZUFEUNH-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.43
Rot. Bonds4

About N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine

N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine (PubChem CID 4519706) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
PubChem CID4519706
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCCC2)cc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H27N3O2/c24-23(25)19-4-3-17(22-5-1-2-6-22)12-18(19)21-20-15-8-13-7-14(10-15)11-16(20)9-13/h3-4,12-16,20-21H,1-2,5-11H2
InChIKeyXTDGLQMZUFEUNH-UHFFFAOYSA-N
XLogP4.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.43
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

N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821
[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2943682
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
N-[1-(4-bromophenyl)ethyl]-2-nitro-5-pyrrolidin-1-ylaniline
CID 2870859
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335
4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
CID 162531108
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
N-(2-methyl-5-nitrophenyl)adamantan-2-amine
CID 43718569
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 68758984

Frequently Asked Questions

What is the IUPAC name of N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine?
The IUPAC name of N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine (CID 4519706) is N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine.
What is the SMILES notation for N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine?
The canonical SMILES for N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine is O=[N+]([O-])c1ccc(N2CCCC2)cc1NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine?
The InChIKey is XTDGLQMZUFEUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-23(25)19-4-3-17(22-5-1-2-6-22)12-18(19)21-20-15-8-13-7-14(10-15)11-16(20)9-13/h3-4,12-16,20-21H,1-2,5-11H2.
What are the key properties of N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine?
N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine has a molecular weight of 341.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine is sourced from PubChem (CID 4519706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).