1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

C12H14ClN3O — CID 114078694

IUPAC1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCc1nc(CNCc2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C12H14ClN3O/c1-8-3-4-10(5-11(8)13)6-14-7-12-15-9(2)17-16-12/h3-5,14H,6-7H2,1-2H3
InChIKeyBPCIKYVPBXIFPP-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine (PubChem CID 114078694) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
PubChem CID114078694
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
SMILESCc1nc(CNCc2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C12H14ClN3O/c1-8-3-4-10(5-11(8)13)6-14-7-12-15-9(2)17-16-12/h3-5,14H,6-7H2,1-2H3
InChIKeyBPCIKYVPBXIFPP-UHFFFAOYSA-N
XLogP2.63
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106833818
1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
1-(3,5-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078716
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103721585
5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 99842307
1-(4-bromophenyl)-N-[(3-chloro-4-methylphenyl)methyl]methanamine
CID 106816098
methyl 2-fluoro-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzoate
CID 106401710
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
1-(3-chloro-4-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 106816664
2-[4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]phenyl]propanoic acid
CID 106401631
[4-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenyl]methanol
CID 114186023

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine (CID 114078694) is 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine is Cc1nc(CNCc2ccc(C)c(Cl)c2)no1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is BPCIKYVPBXIFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-3-4-10(5-11(8)13)6-14-7-12-15-9(2)17-16-12/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine?
1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 251.72 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 114078694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).