N-(4-chlorobutyl)cinnolin-4-amine

C12H14ClN3 — CID 106845043

IUPACN-(4-chlorobutyl)cinnolin-4-amine
SMILESClCCCCNc1cnnc2ccccc12
InChIInChI=1S/C12H14ClN3/c13-7-3-4-8-14-12-9-15-16-11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
InChIKeyPKWXXDTZBPSPLM-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.06
Rot. Bonds5

About N-(4-chlorobutyl)cinnolin-4-amine

N-(4-chlorobutyl)cinnolin-4-amine (PubChem CID 106845043) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is N-(4-chlorobutyl)cinnolin-4-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)cinnolin-4-amine
PubChem CID106845043
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC NameN-(4-chlorobutyl)cinnolin-4-amine
SMILESClCCCCNc1cnnc2ccccc12
InChIInChI=1S/C12H14ClN3/c13-7-3-4-8-14-12-9-15-16-11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2,(H,14,16)
InChIKeyPKWXXDTZBPSPLM-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.06
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 N-(4-chlorobutyl)cinnolin-4-amine?
The IUPAC name of N-(4-chlorobutyl)cinnolin-4-amine (CID 106845043) is N-(4-chlorobutyl)cinnolin-4-amine.
What is the SMILES notation for N-(4-chlorobutyl)cinnolin-4-amine?
The canonical SMILES for N-(4-chlorobutyl)cinnolin-4-amine is ClCCCCNc1cnnc2ccccc12.
What is the InChIKey of N-(4-chlorobutyl)cinnolin-4-amine?
The InChIKey is PKWXXDTZBPSPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-7-3-4-8-14-12-9-15-16-11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2,(H,14,16).
What are the key properties of N-(4-chlorobutyl)cinnolin-4-amine?
N-(4-chlorobutyl)cinnolin-4-amine has a molecular weight of 235.72 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)cinnolin-4-amine is sourced from PubChem (CID 106845043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).