1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine

C14H19N5O2 — CID 106721221

IUPAC1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
SMILESCc1cnc(Cn2cnc(CC(C)N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-9-5-16-13(11(3)14(9)19(20)21)7-18-6-12(17-8-18)4-10(2)15/h5-6,8,10H,4,7,15H2,1-3H3
InChIKeyIQIFBNKDMUYRBH-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.74
Rot. Bonds5

About 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine

1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine (PubChem CID 106721221) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
PubChem CID106721221
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
SMILESCc1cnc(Cn2cnc(CC(C)N)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-9-5-16-13(11(3)14(9)19(20)21)7-18-6-12(17-8-18)4-10(2)15/h5-6,8,10H,4,7,15H2,1-3H3
InChIKeyIQIFBNKDMUYRBH-UHFFFAOYSA-N
XLogP1.74
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.74
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-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine?
The IUPAC name of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine (CID 106721221) is 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine is Cc1cnc(Cn2cnc(CC(C)N)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine?
The InChIKey is IQIFBNKDMUYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-9-5-16-13(11(3)14(9)19(20)21)7-18-6-12(17-8-18)4-10(2)15/h5-6,8,10H,4,7,15H2,1-3H3.
What are the key properties of 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine?
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine is sourced from PubChem (CID 106721221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).