N(alpha)-methylhistamine

C6H11N3 — CID 912

IUPAC2-(1H-imidazol-5-yl)-N-methylethanamine
SMILESCNCCC1=CN=CN1
InChIInChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyPHSPJQZRQAJPPF-UHFFFAOYSA-N
MW125.17 g/mol
LogP-0.20
Rot. Bonds3

About N(alpha)-methylhistamine

N(alpha)-methylhistamine (PubChem CID 912) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound NameN(alpha)-methylhistamine
PubChem CID912
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name2-(1H-imidazol-5-yl)-N-methylethanamine
SMILESCNCCC1=CN=CN1
InChIInChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyPHSPJQZRQAJPPF-UHFFFAOYSA-N
XLogP-0.20
TPSA40.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity74

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N(alpha)-methylhistamine?
The IUPAC name of N(alpha)-methylhistamine (CID 912) is 2-(1H-imidazol-5-yl)-N-methylethanamine.
What is the SMILES notation for N(alpha)-methylhistamine?
The canonical SMILES for N(alpha)-methylhistamine is CNCCC1=CN=CN1.
What is the InChIKey of N(alpha)-methylhistamine?
The InChIKey is PHSPJQZRQAJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9).
What are the key properties of N(alpha)-methylhistamine?
N(alpha)-methylhistamine has a molecular weight of 125.17 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N(alpha)-methylhistamine is sourced from PubChem (CID 912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).