N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate

C15H24BrN3O2 — CID 139059335

IUPACN-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate
SMILESCCN(CC)CCNc1ccnc2cc(Br)ccc12.O.O
InChIInChI=1S/C15H20BrN3.2H2O/c1-3-19(4-2)10-9-18-14-7-8-17-15-11-12(16)5-6-13(14)15;;/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18);2*1H2
InChIKeyCMXHJAOWQNLNDB-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.10
Rot. Bonds6

About N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate

N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate (PubChem CID 139059335) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate.

Molecular Properties

Compound NameN-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate
PubChem CID139059335
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC NameN-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate
SMILESCCN(CC)CCNc1ccnc2cc(Br)ccc12.O.O
InChIInChI=1S/C15H20BrN3.2H2O/c1-3-19(4-2)10-9-18-14-7-8-17-15-11-12(16)5-6-13(14)15;;/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18);2*1H2
InChIKeyCMXHJAOWQNLNDB-UHFFFAOYSA-N
XLogP2.10
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate?
The IUPAC name of N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate (CID 139059335) is N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate.
What is the SMILES notation for N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate?
The canonical SMILES for N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate is CCN(CC)CCNc1ccnc2cc(Br)ccc12.O.O.
What is the InChIKey of N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate?
The InChIKey is CMXHJAOWQNLNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3.2H2O/c1-3-19(4-2)10-9-18-14-7-8-17-15-11-12(16)5-6-13(14)15;;/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18);2*1H2.
What are the key properties of N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate?
N-(7-bromoquinolin-4-yl)-N',N'-diethylethane-1,2-diamine;dihydrate has a molecular weight of 358.28 g/mol, XLogP of 2.10, 6 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'-diethylethane-1,2-diamine;dihydrate is sourced from PubChem (CID 139059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).