N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

C18H17BrN4O3 — CID 46614603

IUPACN-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O3/c1-12(22(2)11-13-3-7-15(19)8-4-13)17-20-21-18(26-17)14-5-9-16(10-6-14)23(24)25/h3-10,12H,11H2,1-2H3
InChIKeyJVBYSBXYYYWPPC-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.60
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 46614603) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID46614603
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O3/c1-12(22(2)11-13-3-7-15(19)8-4-13)17-20-21-18(26-17)14-5-9-16(10-6-14)23(24)25/h3-10,12H,11H2,1-2H3
InChIKeyJVBYSBXYYYWPPC-UHFFFAOYSA-N
XLogP4.60
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8681851
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631601
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 124778840
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631012
(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 41144748
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8681850
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996145
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996140

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 46614603) is N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is CC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is JVBYSBXYYYWPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-12(22(2)11-13-3-7-15(19)8-4-13)17-20-21-18(26-17)14-5-9-16(10-6-14)23(24)25/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 417.26 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 46614603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).