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

C13H16ClN3O2 — CID 110652114

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C13H16ClN3O2/c1-18-8-4-7-15-9-12-16-17-13(19-12)10-5-2-3-6-11(10)14/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyLWRVENDIWGGCRO-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.52
Rot. Bonds7

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

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine (PubChem CID 110652114) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine
PubChem CID110652114
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C13H16ClN3O2/c1-18-8-4-7-15-9-12-16-17-13(19-12)10-5-2-3-6-11(10)14/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyLWRVENDIWGGCRO-UHFFFAOYSA-N
XLogP2.52
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.52
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

3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(3-methoxypropyl)propanamide
CID 110334461
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 110652158
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139450
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 110652136
2-(2-chlorophenyl)-5-(3-methoxypropylamino)-1,3-oxazole-4-carbonitrile
CID 2192066
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319667
N-[3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 62162492
3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 115571404
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dimethoxyaniline
CID 110652197
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-(furan-2-ylmethyl)-2-methoxyethanamine
CID 52601883
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine (CID 110652114) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine is COCCCNCc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine?
The InChIKey is LWRVENDIWGGCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-18-8-4-7-15-9-12-16-17-13(19-12)10-5-2-3-6-11(10)14/h2-3,5-6,15H,4,7-9H2,1H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine has a molecular weight of 281.74 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 110652114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).