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

C14H16ClN3O2 — CID 106417172

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCC2Cc3cc(Cl)ccc3O2)n1
InChIInChI=1S/C14H16ClN3O2/c1-9-17-14(20-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)19-12/h2-3,6,12,16H,4-5,7-8H2,1H3
InChIKeyMLTHRZDLKXJABF-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.17
Rot. Bonds5

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

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 106417172) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID106417172
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCC2Cc3cc(Cl)ccc3O2)n1
InChIInChI=1S/C14H16ClN3O2/c1-9-17-14(20-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)19-12/h2-3,6,12,16H,4-5,7-8H2,1H3
InChIKeyMLTHRZDLKXJABF-UHFFFAOYSA-N
XLogP2.17
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.17
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

1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 106398513
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 66391231
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80689712
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106416267
N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103845009
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 66393777
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propoxypropan-1-amine
CID 82943812
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 66391246
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-morpholin-4-ylethanamine
CID 66394124

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 106417172) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc(CCNCC2Cc3cc(Cl)ccc3O2)n1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is MLTHRZDLKXJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9-17-14(20-18-9)4-5-16-8-12-7-10-6-11(15)2-3-13(10)19-12/h2-3,6,12,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 293.75 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 106417172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).