3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine

C13H23N5O2 — CID 106641511

IUPAC3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine
SMILESCC(C)N(CC1CCCCN1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C13H23N5O2/c1-10(2)17(8-11-6-4-5-7-14-11)13-12(18(19)20)15-9-16(13)3/h9-11,14H,4-8H2,1-3H3
InChIKeyLWKJRXCGMYIUOX-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.69
Rot. Bonds5

About 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine

3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine (PubChem CID 106641511) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine
PubChem CID106641511
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine
SMILESCC(C)N(CC1CCCCN1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C13H23N5O2/c1-10(2)17(8-11-6-4-5-7-14-11)13-12(18(19)20)15-9-16(13)3/h9-11,14H,4-8H2,1-3H3
InChIKeyLWKJRXCGMYIUOX-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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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Related Compounds

1-methyl-4-nitro-5-(pyrrolidin-2-ylmethoxy)imidazole
CID 62348752
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
1,3-dimethyl-5-[piperidin-2-ylmethyl(propan-2-yl)amino]pyrazole-4-carbonitrile
CID 106641435
3-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrazin-2-one
CID 106641472
N-cyclopropyl-1-methyl-4-nitro-N-(piperidin-2-ylmethyl)pyrazol-3-amine
CID 106641007
5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 106620644
3-[piperidin-2-ylmethyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 106641481
3-methyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazole-4-carboxamide
CID 106626597
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
2-methyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylpyrazolo[1,5-a]pyrazin-4-amine
CID 106641336

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine?
The IUPAC name of 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine (CID 106641511) is 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine?
The canonical SMILES for 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine is CC(C)N(CC1CCCCN1)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine?
The InChIKey is LWKJRXCGMYIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-10(2)17(8-11-6-4-5-7-14-11)13-12(18(19)20)15-9-16(13)3/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine?
3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine has a molecular weight of 281.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylimidazol-4-amine is sourced from PubChem (CID 106641511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).