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

C17H24ClN3 — CID 3811576

IUPACN-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C17H24ClN3/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20)
InChIKeyLSGISLMKNCXXNS-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.42
Rot. Bonds8

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

N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine (PubChem CID 3811576) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine
PubChem CID3811576
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC NameN-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C17H24ClN3/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20)
InChIKeyLSGISLMKNCXXNS-UHFFFAOYSA-N
XLogP4.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.42
H-Bond Donors ≤ 51
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)-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine (CID 3811576) is N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine?
The InChIKey is LSGISLMKNCXXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20).
What are the key properties of N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine?
N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine has a molecular weight of 305.85 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 3811576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).