N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

C15H16ClN3O — CID 104694498

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C15H16ClN3O/c1-19-11(7-9-18-19)6-8-17-10-13-12-4-2-3-5-14(12)20-15(13)16/h2-5,7,9,17H,6,8,10H2,1H3
InChIKeyTWGVWRPTMZZJEY-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.15
Rot. Bonds5

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 104694498) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID104694498
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C15H16ClN3O/c1-19-11(7-9-18-19)6-8-17-10-13-12-4-2-3-5-14(12)20-15(13)16/h2-5,7,9,17H,6,8,10H2,1H3
InChIKeyTWGVWRPTMZZJEY-UHFFFAOYSA-N
XLogP3.15
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82759810
4-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethyl]phenol
CID 82711814
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
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 82705234
1-(2-chloro-1-benzofuran-3-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 82704886
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
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]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 104694498) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1CCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is TWGVWRPTMZZJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-19-11(7-9-18-19)6-8-17-10-13-12-4-2-3-5-14(12)20-15(13)16/h2-5,7,9,17H,6,8,10H2,1H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 289.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104694498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).