N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine

C16H23ClN2O — CID 82758766

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C16H23ClN2O/c1-3-19(4-2)11-7-10-18-12-14-13-8-5-6-9-15(13)20-16(14)17/h5-6,8-9,18H,3-4,7,10-12H2,1-2H3
InChIKeyDAUSEBNMQDSTKG-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.91
Rot. Bonds8

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 82758766) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID82758766
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C16H23ClN2O/c1-3-19(4-2)11-7-10-18-12-14-13-8-5-6-9-15(13)20-16(14)17/h5-6,8-9,18H,3-4,7,10-12H2,1-2H3
InChIKeyDAUSEBNMQDSTKG-UHFFFAOYSA-N
XLogP3.91
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.91
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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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82711815
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-chloro-1-benzofuran-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 82705985
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335447
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82759810
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
2-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethoxy]ethanol
CID 82705701
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43392179

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 82758766) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is DAUSEBNMQDSTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-3-19(4-2)11-7-10-18-12-14-13-8-5-6-9-15(13)20-16(14)17/h5-6,8-9,18H,3-4,7,10-12H2,1-2H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 294.83 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 82758766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).