N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine

C13H23N5O2 — CID 18095508

IUPACN-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCN(C)C1(CNc2c([N+](=O)[O-])ncn2C)CCCCC1
InChIInChI=1S/C13H23N5O2/c1-16(2)13(7-5-4-6-8-13)9-14-11-12(18(19)20)15-10-17(11)3/h10,14H,4-9H2,1-3H3
InChIKeyWBFFNWAIPQJMJJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.00
Rot. Bonds5

About N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine

N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 18095508) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID18095508
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCN(C)C1(CNc2c([N+](=O)[O-])ncn2C)CCCCC1
InChIInChI=1S/C13H23N5O2/c1-16(2)13(7-5-4-6-8-13)9-14-11-12(18(19)20)15-10-17(11)3/h10,14H,4-9H2,1-3H3
InChIKeyWBFFNWAIPQJMJJ-UHFFFAOYSA-N
XLogP2.00
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine (CID 18095508) is N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine is CN(C)C1(CNc2c([N+](=O)[O-])ncn2C)CCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is WBFFNWAIPQJMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-16(2)13(7-5-4-6-8-13)9-14-11-12(18(19)20)15-10-17(11)3/h10,14H,4-9H2,1-3H3.
What are the key properties of N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine?
N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 281.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclohexyl]methyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 18095508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).