N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine

C15H21ClN2O — CID 82704885

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C15H21ClN2O/c1-18(2)10-6-5-9-17-11-13-12-7-3-4-8-14(12)19-15(13)16/h3-4,7-8,17H,5-6,9-11H2,1-2H3
InChIKeyISDMGTQCMHYJEZ-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.52
Rot. Bonds7

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 82704885) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID82704885
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C15H21ClN2O/c1-18(2)10-6-5-9-17-11-13-12-7-3-4-8-14(12)19-15(13)16/h3-4,7-8,17H,5-6,9-11H2,1-2H3
InChIKeyISDMGTQCMHYJEZ-UHFFFAOYSA-N
XLogP3.52
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.52
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'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 82711815
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 82705985
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43392179
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335447
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine (CID 82704885) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is ISDMGTQCMHYJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-18(2)10-6-5-9-17-11-13-12-7-3-4-8-14(12)19-15(13)16/h3-4,7-8,17H,5-6,9-11H2,1-2H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 280.80 g/mol, XLogP of 3.52, 7 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'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 82704885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).