2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine

C12H17ClN4 — CID 79815983

IUPAC2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
SMILESCN(C)c1ccc2[nH]c(CCCCCl)nc2n1
InChIInChI=1S/C12H17ClN4/c1-17(2)11-7-6-9-12(16-11)15-10(14-9)5-3-4-8-13/h6-7H,3-5,8H2,1-2H3,(H,14,15,16)
InChIKeyKYSVOSCGZCXHNY-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.59
Rot. Bonds5

About 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine

2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine (PubChem CID 79815983) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
PubChem CID79815983
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
SMILESCN(C)c1ccc2[nH]c(CCCCCl)nc2n1
InChIInChI=1S/C12H17ClN4/c1-17(2)11-7-6-9-12(16-11)15-10(14-9)5-3-4-8-13/h6-7H,3-5,8H2,1-2H3,(H,14,15,16)
InChIKeyKYSVOSCGZCXHNY-UHFFFAOYSA-N
XLogP2.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine?
The IUPAC name of 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine (CID 79815983) is 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine?
The canonical SMILES for 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine is CN(C)c1ccc2[nH]c(CCCCCl)nc2n1.
What is the InChIKey of 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine?
The InChIKey is KYSVOSCGZCXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-17(2)11-7-6-9-12(16-11)15-10(14-9)5-3-4-8-13/h6-7H,3-5,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine?
2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine has a molecular weight of 252.75 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 79815983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).