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

C14H18ClN3O2 — CID 60881079

IUPACN-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCc1nnc(C)o1
InChIInChI=1S/C14H18ClN3O2/c1-3-6-16-8-11-7-12(15)4-5-13(11)19-9-14-18-17-10(2)20-14/h4-5,7,16H,3,6,8-9H2,1-2H3
InChIKeyZVFDKCNNUZDPQH-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.11
Rot. Bonds7

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

N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 60881079) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID60881079
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC NameN-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCc1nnc(C)o1
InChIInChI=1S/C14H18ClN3O2/c1-3-6-16-8-11-7-12(15)4-5-13(11)19-9-14-18-17-10(2)20-14/h4-5,7,16H,3,6,8-9H2,1-2H3
InChIKeyZVFDKCNNUZDPQH-UHFFFAOYSA-N
XLogP3.11
TPSA60.18 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 ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine (CID 60881079) is N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1OCc1nnc(C)o1.
What is the InChIKey of N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is ZVFDKCNNUZDPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-3-6-16-8-11-7-12(15)4-5-13(11)19-9-14-18-17-10(2)20-14/h4-5,7,16H,3,6,8-9H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 295.77 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 60881079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).