N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine

C16H22BrN3 — CID 10854309

IUPACN-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1ccnc2cc(Br)ccc12
InChIInChI=1S/C16H22BrN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
InChIKeyVNVHCHGJYDFMSI-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.14
Rot. Bonds7

About N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine

N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine (PubChem CID 10854309) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
PubChem CID10854309
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1ccnc2cc(Br)ccc12
InChIInChI=1S/C16H22BrN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
InChIKeyVNVHCHGJYDFMSI-UHFFFAOYSA-N
XLogP4.14
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.14
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-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine (CID 10854309) is N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1ccnc2cc(Br)ccc12.
What is the InChIKey of N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine?
The InChIKey is VNVHCHGJYDFMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19).
What are the key properties of N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine?
N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine has a molecular weight of 336.28 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromoquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 10854309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).