N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine

C16H22BrN3O — CID 119128345

IUPACN-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1cc(Br)ccc1CNC(C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H22BrN3O/c1-10-8-13(17)7-6-12(10)9-18-11(2)14-19-15(20-21-14)16(3,4)5/h6-8,11,18H,9H2,1-5H3
InChIKeyVOGUNWHGNFIYBK-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.29
Rot. Bonds4

About N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine

N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 119128345) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID119128345
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1cc(Br)ccc1CNC(C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C16H22BrN3O/c1-10-8-13(17)7-6-12(10)9-18-11(2)14-19-15(20-21-14)16(3,4)5/h6-8,11,18H,9H2,1-5H3
InChIKeyVOGUNWHGNFIYBK-UHFFFAOYSA-N
XLogP4.29
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 119138675
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]ethanamine
CID 119138698
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]ethanamine
CID 119139113
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 119139052
5-amino-N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzamide;hydrochloride
CID 120638330
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[[4-(2-methoxyphenyl)phenyl]methyl]ethanamine
CID 119138687
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propanamide
CID 103992341
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylcyclopentyl)methyl]ethanamine
CID 55629821
N-[4-[[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-methylphenyl]acetamide
CID 34284478
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81360176
3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole
CID 55544576

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 119128345) is N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1cc(Br)ccc1CNC(C)c1nc(C(C)(C)C)no1.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is VOGUNWHGNFIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10-8-13(17)7-6-12(10)9-18-11(2)14-19-15(20-21-14)16(3,4)5/h6-8,11,18H,9H2,1-5H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 352.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)methyl]-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 119128345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).