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

C13H16BrN3O — CID 62136727

IUPAC3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C13H16BrN3O/c1-15-7-3-6-12-16-17-13(18-12)9-10-4-2-5-11(14)8-10/h2,4-5,8,15H,3,6-7,9H2,1H3
InChIKeyRTBPLVPKNUGUDF-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.57
Rot. Bonds6

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

3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 62136727) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID62136727
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(Cc2cccc(Br)c2)o1
InChIInChI=1S/C13H16BrN3O/c1-15-7-3-6-12-16-17-13(18-12)9-10-4-2-5-11(14)8-10/h2,4-5,8,15H,3,6-7,9H2,1H3
InChIKeyRTBPLVPKNUGUDF-UHFFFAOYSA-N
XLogP2.57
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.57
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

3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55039217
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
N-methyl-3-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138162
N-[2-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163473
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62136889
3-[5-(5-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 65309448
2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164297
N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202154
1-[2-[(3-bromophenyl)methyl]-1,3-oxazol-5-yl]-N-methylmethanamine
CID 115086713
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 62136727) is 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(Cc2cccc(Br)c2)o1.
What is the InChIKey of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is RTBPLVPKNUGUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-15-7-3-6-12-16-17-13(18-12)9-10-4-2-5-11(14)8-10/h2,4-5,8,15H,3,6-7,9H2,1H3.
What are the key properties of 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62136727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).