N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine

C15H16ClN3O — CID 105185621

IUPACN-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(Cl)ccc2o1)c1ccnn1C
InChIInChI=1S/C15H16ClN3O/c1-3-17-15(12-6-7-18-19(12)2)14-9-10-8-11(16)4-5-13(10)20-14/h4-9,15,17H,3H2,1-2H3
InChIKeyPRDCASLBXRYWML-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.52
Rot. Bonds4

About N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine

N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 105185621) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID105185621
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC NameN-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(Cl)ccc2o1)c1ccnn1C
InChIInChI=1S/C15H16ClN3O/c1-3-17-15(12-6-7-18-19(12)2)14-9-10-8-11(16)4-5-13(10)20-14/h4-9,15,17H,3H2,1-2H3
InChIKeyPRDCASLBXRYWML-UHFFFAOYSA-N
XLogP3.52
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1-benzofuran-2-yl)-pyridin-2-ylmethyl]ethanamine
CID 114727710
N-[(5-chloro-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 105045861
N-[(5-chloro-1-benzofuran-2-yl)-(3-methylfuran-2-yl)methyl]ethanamine
CID 114730985
N-[(2-chlorofuran-3-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 106692062
N-[(3,5-dimethylphenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 115858831
N-[(5-chloro-1-benzofuran-2-yl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 105045870
N-[(2,6-dimethyl-4-pyridinyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 107503811
1-(5-chloro-1-benzofuran-2-yl)-N-ethyl-2-methylsulfanylethanamine
CID 114728420
N-[(2-chloro-4-methylphenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 106857640
N-[(2-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107993253
N-[(3-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 113337176
1-(5-chloro-1-benzofuran-2-yl)-N-ethyl-4-methoxypentan-1-amine
CID 105185660

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine (CID 105185621) is N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1cc2cc(Cl)ccc2o1)c1ccnn1C.
What is the InChIKey of N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is PRDCASLBXRYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-3-17-15(12-6-7-18-19(12)2)14-9-10-8-11(16)4-5-13(10)20-14/h4-9,15,17H,3H2,1-2H3.
What are the key properties of N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine?
N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 289.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-benzofuran-2-yl)-(2-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 105185621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).