N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane

C28H50I2N2O — CID 45127733

IUPACN-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane
SMILESCCI.CCI.CCN(CC)CCCCCCCCCCN(C)Cc1cc2ccccc2o1
InChIInChI=1S/C24H40N2O.2C2H5I/c1-4-26(5-2)19-15-11-9-7-6-8-10-14-18-25(3)21-23-20-22-16-12-13-17-24(22)27-23;2*1-2-3/h12-13,16-17,20H,4-11,14-15,18-19,21H2,1-3H3;2*2H2,1H3
InChIKeyIBQVKQBIKNCBFU-UHFFFAOYSA-N
MW684.53 g/mol
LogP9.21
Rot. Bonds15

About N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane

N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane (PubChem CID 45127733) has the molecular formula C28H50I2N2O and a molecular weight of 684.53 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane
PubChem CID45127733
Molecular FormulaC28H50I2N2O
Molecular Weight684.53 g/mol
Exact Mass684.20
IUPAC NameN-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane
SMILESCCI.CCI.CCN(CC)CCCCCCCCCCN(C)Cc1cc2ccccc2o1
InChIInChI=1S/C24H40N2O.2C2H5I/c1-4-26(5-2)19-15-11-9-7-6-8-10-14-18-25(3)21-23-20-22-16-12-13-17-24(22)27-23;2*1-2-3/h12-13,16-17,20H,4-11,14-15,18-19,21H2,1-3H3;2*2H2,1H3
InChIKeyIBQVKQBIKNCBFU-UHFFFAOYSA-N
XLogP9.21
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.53
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-benzofuran-2-ylmethyl)-N,N,N'-triethylethane-1,2-diamine
CID 30734803
N-(1-benzofuran-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 28615423
3-[1-benzofuran-2-ylmethyl(ethyl)amino]propanoic acid
CID 65062614
2-[1-benzofuran-2-ylmethyl(ethyl)amino]acetic acid
CID 65063124
2-[1-benzofuran-2-ylmethyl(methyl)amino]acetic acid;hydrochloride
CID 119032828
1-N-(1-benzofuran-2-ylmethyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115317243
N'-(1-benzofuran-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 132523349
2-decyl-1-benzofuran
CID 15365265
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
N-(1-benzofuran-2-ylmethyl)-N',N'-dimethylpropane-1,3-diamine
CID 28618146
N-(1-benzofuran-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 110745356
N-(1-benzofuran-2-ylmethyl)-N,3-dimethylbutanamide
CID 110732893

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane (CID 45127733) is N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane is CCI.CCI.CCN(CC)CCCCCCCCCCN(C)Cc1cc2ccccc2o1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane?
The InChIKey is IBQVKQBIKNCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O.2C2H5I/c1-4-26(5-2)19-15-11-9-7-6-8-10-14-18-25(3)21-23-20-22-16-12-13-17-24(22)27-23;2*1-2-3/h12-13,16-17,20H,4-11,14-15,18-19,21H2,1-3H3;2*2H2,1H3.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane?
N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane has a molecular weight of 684.53 g/mol, XLogP of 9.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-N',N'-diethyl-N-methyldecane-1,10-diamine;iodoethane is sourced from PubChem (CID 45127733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).