N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine

C14H19BrN4O — CID 106966586

IUPACN-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Nc2nnc(CNCC(C)C)o2)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-9(2)7-16-8-13-18-19-14(20-13)17-11-4-5-12(15)10(3)6-11/h4-6,9,16H,7-8H2,1-3H3,(H,17,19)
InChIKeyCHRHWUPEQCVNDM-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.63
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106966586) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106966586
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Nc2nnc(CNCC(C)C)o2)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-9(2)7-16-8-13-18-19-14(20-13)17-11-4-5-12(15)10(3)6-11/h4-6,9,16H,7-8H2,1-3H3,(H,17,19)
InChIKeyCHRHWUPEQCVNDM-UHFFFAOYSA-N
XLogP3.63
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967271
N-(3-chloro-4-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966235
5-[(2-methylpropylamino)methyl]-N-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966187
N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106961468
N-(2,6-difluoro-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106963687
N-(3,4-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967269
N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968954
N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-(4-bromo-3,5-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107581539
N-[(3-methylphenyl)methyl]-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969544
N-(2-chloro-5-methoxyphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969893

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106966586) is N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine is Cc1cc(Nc2nnc(CNCC(C)C)o2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is CHRHWUPEQCVNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-9(2)7-16-8-13-18-19-14(20-13)17-11-4-5-12(15)10(3)6-11/h4-6,9,16H,7-8H2,1-3H3,(H,17,19).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 339.24 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106966586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).