1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine

C14H18ClN3O2 — CID 81078476

IUPAC1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCOCCCC(N)c1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C14H18ClN3O2/c1-19-7-3-6-12(16)14-17-13(18-20-14)9-10-4-2-5-11(15)8-10/h2,4-5,8,12H,3,6-7,9,16H2,1H3
InChIKeyNPKOBWNCQUYQKF-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.74
Rot. Bonds7

About 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine

1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (PubChem CID 81078476) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
PubChem CID81078476
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
SMILESCOCCCC(N)c1nc(Cc2cccc(Cl)c2)no1
InChIInChI=1S/C14H18ClN3O2/c1-19-7-3-6-12(16)14-17-13(18-20-14)9-10-4-2-5-11(15)8-10/h2,4-5,8,12H,3,6-7,9,16H2,1H3
InChIKeyNPKOBWNCQUYQKF-UHFFFAOYSA-N
XLogP2.74
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.74
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

(2R)-2-amino-2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 104915640
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62901123
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926
4-[[5-(1-amino-3-methoxypropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 55076144
1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478079
1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 61219332
(1R)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 118879260
(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentane-1,5-diamine
CID 162529572
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384
1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62478080
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
1-(3-chlorophenyl)-5-methoxypentan-2-ol
CID 62608166

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The IUPAC name of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine (CID 81078476) is 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine.
What is the SMILES notation for 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The canonical SMILES for 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is COCCCC(N)c1nc(Cc2cccc(Cl)c2)no1.
What is the InChIKey of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
The InChIKey is NPKOBWNCQUYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-19-7-3-6-12(16)14-17-13(18-20-14)9-10-4-2-5-11(15)8-10/h2,4-5,8,12H,3,6-7,9,16H2,1H3.
What are the key properties of 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine?
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine has a molecular weight of 295.77 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine is sourced from PubChem (CID 81078476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).