bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine

C44H71BrN2O2 — CID 160857002

IUPACbromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine
SMILESCC.CC.CC.CC.CCBr.CCN(CC)CC.CCNCC.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/2C12H8O.C6H15N.C4H11N.C2H5Br.4C2H6/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-7(5-2)6-3;1-3-5-4-2;1-2-3;4*1-2/h2*1-8H;4-6H2,1-3H3;5H,3-4H2,1-2H3;2H2,1H3;4*1-2H3
InChIKeySJZHEXREAOZYNS-UHFFFAOYSA-N
MW739.97 g/mol
LogP14.64
Rot. Bonds5

About bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine

bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine (PubChem CID 160857002) has the molecular formula C44H71BrN2O2 and a molecular weight of 739.97 g/mol. Its IUPAC name is bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine.

Molecular Properties

Compound Namebromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine
PubChem CID160857002
Molecular FormulaC44H71BrN2O2
Molecular Weight739.97 g/mol
Exact Mass738.47
IUPAC Namebromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine
SMILESCC.CC.CC.CC.CCBr.CCN(CC)CC.CCNCC.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/2C12H8O.C6H15N.C4H11N.C2H5Br.4C2H6/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-7(5-2)6-3;1-3-5-4-2;1-2-3;4*1-2/h2*1-8H;4-6H2,1-3H3;5H,3-4H2,1-2H3;2H2,1H3;4*1-2H3
InChIKeySJZHEXREAOZYNS-UHFFFAOYSA-N
XLogP14.64
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.97
LogP ≤ 514.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzofuran;ethanol
CID 174821059
dibenzofuran;hydrofluoride
CID 158307405
dibenzofuran;hydrate
CID 70610865
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122
2-dibenzofuran-2-yloxy-N-ethylethanamine
CID 55152660
N-[[3-[[ethyl(methyl)amino]methyl]-1-benzofuran-2-yl]methyl]ethanamine
CID 62418759
dibenzofuran;molecular hydrogen
CID 173065186
dibenzofuran;dihydrate;dihydrochloride
CID 21327105
propane;xanthen-9-one
CID 90876458
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
N-ethyl-N-[[2-(ethylaminomethyl)-1-benzofuran-3-yl]methyl]propan-2-amine
CID 62418335
3-ethyldibenzofuran
CID 58510747

Frequently Asked Questions

What is the IUPAC name of bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine?
The IUPAC name of bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine (CID 160857002) is bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine.
What is the SMILES notation for bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine?
The canonical SMILES for bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine is CC.CC.CC.CC.CCBr.CCN(CC)CC.CCNCC.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine?
The InChIKey is SJZHEXREAOZYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8O.C6H15N.C4H11N.C2H5Br.4C2H6/c2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-4-7(5-2)6-3;1-3-5-4-2;1-2-3;4*1-2/h2*1-8H;4-6H2,1-3H3;5H,3-4H2,1-2H3;2H2,1H3;4*1-2H3.
What are the key properties of bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine?
bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine has a molecular weight of 739.97 g/mol, XLogP of 14.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;bis(dibenzofuran);N,N-diethylethanamine;ethane;N-ethylethanamine is sourced from PubChem (CID 160857002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).