N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine

C16H24N4O2 — CID 18095148

IUPACN-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCC(Nc1c([N+](=O)[O-])ncn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4O2/c1-10(18-15-14(20(21)22)17-9-19(15)2)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13,18H,3-8H2,1-2H3
InChIKeyMOZJBIZXRQWXQY-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.35
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine

N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 18095148) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID18095148
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCC(Nc1c([N+](=O)[O-])ncn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24N4O2/c1-10(18-15-14(20(21)22)17-9-19(15)2)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13,18H,3-8H2,1-2H3
InChIKeyMOZJBIZXRQWXQY-UHFFFAOYSA-N
XLogP3.35
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(1-Adamantyl)-4,5-dinitroimidazole
CID 15399799
N-[1-(1-adamantyl)propyl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 5299250
N-(1-adamantyl)-3-methyl-5-nitroimidazol-4-amine
CID 3775759
N-[(1S)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305842
N-[(1R)-1-(1-adamantyl)propyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 7305843
3-methyl-N-(2-methylcyclohexyl)-5-nitroimidazol-4-amine
CID 18095160
N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095508
N-(1-adamantylmethyl)-3-methyl-5-nitroimidazol-4-amine
CID 37699897
3-methyl-N-(4-methylcyclohexyl)-5-nitroimidazol-4-amine
CID 40725450
N-(cyclohexylmethyl)-3-methyl-5-nitroimidazol-4-amine
CID 43395549
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 43395615
N-(2,3-dimethylcyclohexyl)-3-methyl-5-nitroimidazol-4-amine
CID 43395631

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine (CID 18095148) is N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine is CC(Nc1c([N+](=O)[O-])ncn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is MOZJBIZXRQWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-10(18-15-14(20(21)22)17-9-19(15)2)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13,18H,3-8H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 304.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).