N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C15H18ClN3O — CID 80689712

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCC2Cc3cc(Cl)ccc3O2)cn1
InChIInChI=1S/C15H18ClN3O/c1-19-10-11(8-18-19)4-5-17-9-14-7-12-6-13(16)2-3-15(12)20-14/h2-3,6,8,10,14,17H,4-5,7,9H2,1H3
InChIKeyRAKWTOUOLGGTHN-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.21
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 80689712) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID80689712
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCC2Cc3cc(Cl)ccc3O2)cn1
InChIInChI=1S/C15H18ClN3O/c1-19-10-11(8-18-19)4-5-17-9-14-7-12-6-13(16)2-3-15(12)20-14/h2-3,6,8,10,14,17H,4-5,7,9H2,1H3
InChIKeyRAKWTOUOLGGTHN-UHFFFAOYSA-N
XLogP2.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.21
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-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 66391231
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 54895787
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 66391246
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 66365064
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 66393777
3-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]pentan-3-ol
CID 66393011
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107418275
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 106398513

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 80689712) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCC2Cc3cc(Cl)ccc3O2)cn1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is RAKWTOUOLGGTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-19-10-11(8-18-19)4-5-17-9-14-7-12-6-13(16)2-3-15(12)20-14/h2-3,6,8,10,14,17H,4-5,7,9H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 291.78 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 80689712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).