[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine

C12H21N5O2 — CID 103555008

IUPAC[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine
SMILESCc1nc([N+](=O)[O-])c(N2CC(CN)CCC2C)n1C
InChIInChI=1S/C12H21N5O2/c1-8-4-5-10(6-13)7-16(8)12-11(17(18)19)14-9(2)15(12)3/h8,10H,4-7,13H2,1-3H3
InChIKeyMGYHCQGBXSJZCP-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.20
Rot. Bonds3

About [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine

[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine (PubChem CID 103555008) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine
PubChem CID103555008
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine
SMILESCc1nc([N+](=O)[O-])c(N2CC(CN)CCC2C)n1C
InChIInChI=1S/C12H21N5O2/c1-8-4-5-10(6-13)7-16(8)12-11(17(18)19)14-9(2)15(12)3/h8,10H,4-7,13H2,1-3H3
InChIKeyMGYHCQGBXSJZCP-UHFFFAOYSA-N
XLogP1.20
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.20
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 [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine (CID 103555008) is [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine is Cc1nc([N+](=O)[O-])c(N2CC(CN)CCC2C)n1C.
What is the InChIKey of [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine?
The InChIKey is MGYHCQGBXSJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-8-4-5-10(6-13)7-16(8)12-11(17(18)19)14-9(2)15(12)3/h8,10H,4-7,13H2,1-3H3.
What are the key properties of [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine?
[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine has a molecular weight of 267.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 103555008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).