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

C12H14ClN3O2 — CID 114183418

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCOc1ccc(Cl)cc1CNCCc1ncon1
InChIInChI=1S/C12H14ClN3O2/c1-17-11-3-2-10(13)6-9(11)7-14-5-4-12-15-8-18-16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyOBHSMHHFURUTOH-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.06
Rot. Bonds6

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

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 114183418) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID114183418
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESCOc1ccc(Cl)cc1CNCCc1ncon1
InChIInChI=1S/C12H14ClN3O2/c1-17-11-3-2-10(13)6-9(11)7-14-5-4-12-15-8-18-16-12/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyOBHSMHHFURUTOH-UHFFFAOYSA-N
XLogP2.06
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.06
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

N-[(2,5-dichlorophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395947
N-[(2,4-dimethoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396479
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183468
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315529
1-[5-chloro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 60883508
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 60695369
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212601
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43410931
N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183364
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(3-chloro-4-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106400953

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 114183418) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is COc1ccc(Cl)cc1CNCCc1ncon1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is OBHSMHHFURUTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-17-11-3-2-10(13)6-9(11)7-14-5-4-12-15-8-18-16-12/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 267.72 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 114183418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).