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

C13H16ClN3O — CID 62505322

IUPACN-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C13H16ClN3O/c1-2-6-15-9-13-17-16-12(18-13)8-10-4-3-5-11(14)7-10/h3-5,7,15H,2,6,8-9H2,1H3
InChIKeyMERPCXHQQPEGHK-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.81
Rot. Bonds6

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

N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62505322) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62505322
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C13H16ClN3O/c1-2-6-15-9-13-17-16-12(18-13)8-10-4-3-5-11(14)7-10/h3-5,7,15H,2,6,8-9H2,1H3
InChIKeyMERPCXHQQPEGHK-UHFFFAOYSA-N
XLogP2.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.81
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

N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139413
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 55039594
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 55083744
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]pentan-1-amine
CID 110653325
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 55039546
N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138306
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline
CID 110653360
N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 63047197
N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 62747011
N-[[3-[(3-chlorophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 65125794

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62505322) is N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Cc2cccc(Cl)c2)o1.
What is the InChIKey of N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is MERPCXHQQPEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-6-15-9-13-17-16-12(18-13)8-10-4-3-5-11(14)7-10/h3-5,7,15H,2,6,8-9H2,1H3.
What are the key properties of N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 265.74 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62505322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).