4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine

C11H13BrN4O — CID 114185801

IUPAC4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCc1noc(CCNc2cc(Br)ccc2N)n1
InChIInChI=1S/C11H13BrN4O/c1-7-15-11(17-16-7)4-5-14-10-6-8(12)2-3-9(10)13/h2-3,6,14H,4-5,13H2,1H3
InChIKeyBKHYNXHGTAKVKY-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.38
Rot. Bonds4

About 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine

4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine (PubChem CID 114185801) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
PubChem CID114185801
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCc1noc(CCNc2cc(Br)ccc2N)n1
InChIInChI=1S/C11H13BrN4O/c1-7-15-11(17-16-7)4-5-14-10-6-8(12)2-3-9(10)13/h2-3,6,14H,4-5,13H2,1H3
InChIKeyBKHYNXHGTAKVKY-UHFFFAOYSA-N
XLogP2.38
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 106418688
4-amino-N,N-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 106414327
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 65342229
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
2,4-dibromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 103882691
5-amino-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carbonitrile
CID 106414189
2-bromo-3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418135
N-[(5-bromofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103527173
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine (CID 114185801) is 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine is Cc1noc(CCNc2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
The InChIKey is BKHYNXHGTAKVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-7-15-11(17-16-7)4-5-14-10-6-8(12)2-3-9(10)13/h2-3,6,14H,4-5,13H2,1H3.
What are the key properties of 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine has a molecular weight of 297.16 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 114185801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).