N'-(7-chloroquinolin-4-yl)butane-1,4-diamine

C13H16ClN3 — CID 11770817

IUPACN'-(7-chloroquinolin-4-yl)butane-1,4-diamine
SMILESNCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)
InChIKeyFIVQKRXTOFYZCQ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.04
Rot. Bonds5

About N'-(7-chloroquinolin-4-yl)butane-1,4-diamine

N'-(7-chloroquinolin-4-yl)butane-1,4-diamine (PubChem CID 11770817) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)butane-1,4-diamine
PubChem CID11770817
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN'-(7-chloroquinolin-4-yl)butane-1,4-diamine
SMILESNCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)
InChIKeyFIVQKRXTOFYZCQ-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)butane-1,4-diamine (CID 11770817) is N'-(7-chloroquinolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)butane-1,4-diamine is NCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)butane-1,4-diamine?
The InChIKey is FIVQKRXTOFYZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17).
What are the key properties of N'-(7-chloroquinolin-4-yl)butane-1,4-diamine?
N'-(7-chloroquinolin-4-yl)butane-1,4-diamine has a molecular weight of 249.75 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 11770817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).