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

C13H17N3O — CID 114015020

IUPACN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CCNCc2noc(C)n2)c1
InChIInChI=1S/C13H17N3O/c1-10-4-3-5-12(8-10)6-7-14-9-13-15-11(2)17-16-13/h3-5,8,14H,6-7,9H2,1-2H3
InChIKeySKLMQTGJENFNSA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.02
Rot. Bonds5

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

N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine (PubChem CID 114015020) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine
PubChem CID114015020
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(CCNCc2noc(C)n2)c1
InChIInChI=1S/C13H17N3O/c1-10-4-3-5-12(8-10)6-7-14-9-13-15-11(2)17-16-13/h3-5,8,14H,6-7,9H2,1-2H3
InChIKeySKLMQTGJENFNSA-UHFFFAOYSA-N
XLogP2.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.02
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

2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 106415872
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 107911464
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
[4-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenyl]methanol
CID 114186023
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728
N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106833818
4-[[2-(3-methylphenyl)ethylamino]methyl]phenol
CID 62314610
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62314975
6-methyl-2-[[2-(3-methylphenyl)ethylamino]methyl]pyridin-3-ol
CID 78928880
2,5-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741958
1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078694

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine?
The IUPAC name of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine (CID 114015020) is N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine?
The canonical SMILES for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine is Cc1cccc(CCNCc2noc(C)n2)c1.
What is the InChIKey of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine?
The InChIKey is SKLMQTGJENFNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-4-3-5-12(8-10)6-7-14-9-13-15-11(2)17-16-13/h3-5,8,14H,6-7,9H2,1-2H3.
What are the key properties of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine?
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine has a molecular weight of 231.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine is sourced from PubChem (CID 114015020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).