N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine

C21H31N4O2+ — CID 7316821

IUPACN-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1
InChIInChI=1S/C21H30N4O2/c1-23-4-6-24(7-5-23)18-2-3-20(25(26)27)19(13-18)22-21-16-9-14-8-15(11-16)12-17(21)10-14/h2-3,13-17,21-22H,4-12H2,1H3/p+1
InChIKeyOQATUGFDPCQLBM-UHFFFAOYSA-O
MW371.51 g/mol
LogP2.17
Rot. Bonds4

About N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine

N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine (PubChem CID 7316821) has the molecular formula C21H31N4O2+ and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
PubChem CID7316821
Molecular FormulaC21H31N4O2+
Molecular Weight371.51 g/mol
Exact Mass371.24
IUPAC NameN-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1
InChIInChI=1S/C21H30N4O2/c1-23-4-6-24(7-5-23)18-2-3-20(25(26)27)19(13-18)22-21-16-9-14-8-15(11-16)12-17(21)10-14/h2-3,13-17,21-22H,4-12H2,1H3/p+1
InChIKeyOQATUGFDPCQLBM-UHFFFAOYSA-O
XLogP2.17
TPSA62.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.17
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

N-(2-nitro-5-pyrrolidin-1-ylphenyl)adamantan-2-amine
CID 4519706
[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2943682
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7319783
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
CID 7122386
N-(2-methyl-5-nitrophenyl)adamantan-2-amine
CID 43718569
N-[1-(1-adamantyl)ethyl]-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4201638
[4-[3-[1-(1-adamantyl)ethylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 3737936
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine?
The IUPAC name of N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine (CID 7316821) is N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine.
What is the SMILES notation for N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine?
The canonical SMILES for N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine is C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine?
The InChIKey is OQATUGFDPCQLBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N4O2/c1-23-4-6-24(7-5-23)18-2-3-20(25(26)27)19(13-18)22-21-16-9-14-8-15(11-16)12-17(21)10-14/h2-3,13-17,21-22H,4-12H2,1H3/p+1.
What are the key properties of N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine?
N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine has a molecular weight of 371.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine is sourced from PubChem (CID 7316821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).