3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine

C14H21ClN4 — CID 81136098

IUPAC3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine
SMILESCc1ccc2nc(CCl)n(C(C)CCN(C)C)c2n1
InChIInChI=1S/C14H21ClN4/c1-10-5-6-12-14(16-10)19(13(9-15)17-12)11(2)7-8-18(3)4/h5-6,11H,7-9H2,1-4H3
InChIKeyQGPROPDNPFXSAY-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.99
Rot. Bonds5

About 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine

3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine (PubChem CID 81136098) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine
PubChem CID81136098
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine
SMILESCc1ccc2nc(CCl)n(C(C)CCN(C)C)c2n1
InChIInChI=1S/C14H21ClN4/c1-10-5-6-12-14(16-10)19(13(9-15)17-12)11(2)7-8-18(3)4/h5-6,11H,7-9H2,1-4H3
InChIKeyQGPROPDNPFXSAY-UHFFFAOYSA-N
XLogP2.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine (CID 81136098) is 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine is Cc1ccc2nc(CCl)n(C(C)CCN(C)C)c2n1.
What is the InChIKey of 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is QGPROPDNPFXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-10-5-6-12-14(16-10)19(13(9-15)17-12)11(2)7-8-18(3)4/h5-6,11H,7-9H2,1-4H3.
What are the key properties of 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine?
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 280.80 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 81136098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).