N-(3-chlorobutyl)cinnolin-4-amine

C12H14ClN3 — CID 65028318

IUPACN-(3-chlorobutyl)cinnolin-4-amine
SMILESCC(Cl)CCNc1cnnc2ccccc12
InChIInChI=1S/C12H14ClN3/c1-9(13)6-7-14-12-8-15-16-11-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,14,16)
InChIKeySNLSGOFMODBXSQ-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.06
Rot. Bonds4

About N-(3-chlorobutyl)cinnolin-4-amine

N-(3-chlorobutyl)cinnolin-4-amine (PubChem CID 65028318) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is N-(3-chlorobutyl)cinnolin-4-amine.

Molecular Properties

Compound NameN-(3-chlorobutyl)cinnolin-4-amine
PubChem CID65028318
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC NameN-(3-chlorobutyl)cinnolin-4-amine
SMILESCC(Cl)CCNc1cnnc2ccccc12
InChIInChI=1S/C12H14ClN3/c1-9(13)6-7-14-12-8-15-16-11-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,14,16)
InChIKeySNLSGOFMODBXSQ-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)cinnolin-4-amine?
The IUPAC name of N-(3-chlorobutyl)cinnolin-4-amine (CID 65028318) is N-(3-chlorobutyl)cinnolin-4-amine.
What is the SMILES notation for N-(3-chlorobutyl)cinnolin-4-amine?
The canonical SMILES for N-(3-chlorobutyl)cinnolin-4-amine is CC(Cl)CCNc1cnnc2ccccc12.
What is the InChIKey of N-(3-chlorobutyl)cinnolin-4-amine?
The InChIKey is SNLSGOFMODBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9(13)6-7-14-12-8-15-16-11-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,14,16).
What are the key properties of N-(3-chlorobutyl)cinnolin-4-amine?
N-(3-chlorobutyl)cinnolin-4-amine has a molecular weight of 235.72 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)cinnolin-4-amine is sourced from PubChem (CID 65028318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).