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

C14H18ClN3O — CID 110652439

IUPACN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H18ClN3O/c1-10(2)7-8-16-9-13-17-18-14(19-13)11-3-5-12(15)6-4-11/h3-6,10,16H,7-9H2,1-2H3
InChIKeyMRECDUGXCVCREA-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.53
Rot. Bonds6

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

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine (PubChem CID 110652439) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine
PubChem CID110652439
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H18ClN3O/c1-10(2)7-8-16-9-13-17-18-14(19-13)11-3-5-12(15)6-4-11/h3-6,10,16H,7-9H2,1-2H3
InChIKeyMRECDUGXCVCREA-UHFFFAOYSA-N
XLogP3.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.53
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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
CID 110652403
2-(3-methylbutoxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 62131084
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoic acid
CID 43466953
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 110652412
(1S)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 9253608
(1R)-1-(4-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 9334600
N-methyl-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62138841
2-(2,4-dichlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651658
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopentanamine
CID 2513524
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(4-chlorophenyl)-5-(dimethoxyphosphorylmethyl)-1,3,4-oxadiazole
CID 176515688

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine (CID 110652439) is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine is CC(C)CCNCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine?
The InChIKey is MRECDUGXCVCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)7-8-16-9-13-17-18-14(19-13)11-3-5-12(15)6-4-11/h3-6,10,16H,7-9H2,1-2H3.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine?
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine has a molecular weight of 279.77 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 110652439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).