N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C14H15ClN4O — CID 82759810

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H15ClN4O/c1-19-9-17-18-13(19)6-7-16-8-11-10-4-2-3-5-12(10)20-14(11)15/h2-5,9,16H,6-8H2,1H3
InChIKeyGQDKGDSKZOOKOI-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.55
Rot. Bonds5

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 82759810) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID82759810
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H15ClN4O/c1-19-9-17-18-13(19)6-7-16-8-11-10-4-2-3-5-12(10)20-14(11)15/h2-5,9,16H,6-8H2,1H3
InChIKeyGQDKGDSKZOOKOI-UHFFFAOYSA-N
XLogP2.55
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332180
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694498
N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55201328
1-(2-chloro-1-benzofuran-3-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 82704886
N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332265
2-(4-methyl-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 63328798
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82764642
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
4-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethyl]phenol
CID 82711814

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 82759810) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is GQDKGDSKZOOKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c1-19-9-17-18-13(19)6-7-16-8-11-10-4-2-3-5-12(10)20-14(11)15/h2-5,9,16H,6-8H2,1H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 290.75 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 82759810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).