N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine

C9H13N3 — CID 65173129

IUPACN-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine
SMILESC#CCn1c(CNC)cnc1C
InChIInChI=1S/C9H13N3/c1-4-5-12-8(2)11-7-9(12)6-10-3/h1,7,10H,5-6H2,2-3H3
InChIKeyWHLSAZMAGCBHBP-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.54
Rot. Bonds3

About N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine

N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine (PubChem CID 65173129) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine
PubChem CID65173129
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine
SMILESC#CCn1c(CNC)cnc1C
InChIInChI=1S/C9H13N3/c1-4-5-12-8(2)11-7-9(12)6-10-3/h1,7,10H,5-6H2,2-3H3
InChIKeyWHLSAZMAGCBHBP-UHFFFAOYSA-N
XLogP0.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine?
The IUPAC name of N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine (CID 65173129) is N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine is C#CCn1c(CNC)cnc1C.
What is the InChIKey of N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine?
The InChIKey is WHLSAZMAGCBHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-5-12-8(2)11-7-9(12)6-10-3/h1,7,10H,5-6H2,2-3H3.
What are the key properties of N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine?
N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine has a molecular weight of 163.22 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-3-prop-2-ynylimidazol-4-yl)methanamine is sourced from PubChem (CID 65173129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).