4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole

C19H20Br2N4O2 — CID 161250163

IUPAC4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole
SMILESBrc1ccc2ncn(C3COC3)c2c1.Nc1ccc(Br)cc1NC1COC1
InChIInChI=1S/C10H9BrN2O.C9H11BrN2O/c11-7-1-2-9-10(3-7)13(6-12-9)8-4-14-5-8;10-6-1-2-8(11)9(3-6)12-7-4-13-5-7/h1-3,6,8H,4-5H2;1-3,7,12H,4-5,11H2
InChIKeyVBDVWIGUXJLQON-UHFFFAOYSA-N
MW496.20 g/mol
LogP4.21
Rot. Bonds3

About 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole

4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole (PubChem CID 161250163) has the molecular formula C19H20Br2N4O2 and a molecular weight of 496.20 g/mol. Its IUPAC name is 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole.

Molecular Properties

Compound Name4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole
PubChem CID161250163
Molecular FormulaC19H20Br2N4O2
Molecular Weight496.20 g/mol
Exact Mass494.00
IUPAC Name4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole
SMILESBrc1ccc2ncn(C3COC3)c2c1.Nc1ccc(Br)cc1NC1COC1
InChIInChI=1S/C10H9BrN2O.C9H11BrN2O/c11-7-1-2-9-10(3-7)13(6-12-9)8-4-14-5-8;10-6-1-2-8(11)9(3-6)12-7-4-13-5-7/h1-3,6,8H,4-5H2;1-3,7,12H,4-5,11H2
InChIKeyVBDVWIGUXJLQON-UHFFFAOYSA-N
XLogP4.21
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.20
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(oxetan-3-yl)benzimidazole
CID 83488440
4-(6-bromobenzimidazol-1-yl)thiane 1-oxide
CID 139394841
5-bromo-1-(oxan-3-yl)benzimidazole
CID 118338387
5-bromo-1-cyclopropylbenzimidazole
CID 82496945
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 65343279
4-bromo-2-N-[2-(trifluoromethoxy)ethyl]benzene-1,2-diamine;6-bromo-1-[2-(trifluoromethoxy)ethyl]benzimidazole
CID 160633510
4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
CID 65343642
4-bromo-2-N-(4-ethylcyclohexyl)benzene-1,2-diamine
CID 65343384
4-bromo-2-N-(3-ethylcyclohexyl)benzene-1,2-diamine
CID 65342365
5-bromo-1-(4,4-difluorocyclohexyl)benzimidazole
CID 118338608
6-bromo-1-(oxan-4-yl)benzimidazol-2-amine
CID 65346881

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole?
The IUPAC name of 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole (CID 161250163) is 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole.
What is the SMILES notation for 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole?
The canonical SMILES for 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole is Brc1ccc2ncn(C3COC3)c2c1.Nc1ccc(Br)cc1NC1COC1.
What is the InChIKey of 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole?
The InChIKey is VBDVWIGUXJLQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O.C9H11BrN2O/c11-7-1-2-9-10(3-7)13(6-12-9)8-4-14-5-8;10-6-1-2-8(11)9(3-6)12-7-4-13-5-7/h1-3,6,8H,4-5H2;1-3,7,12H,4-5,11H2.
What are the key properties of 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole?
4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole has a molecular weight of 496.20 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(oxetan-3-yl)benzene-1,2-diamine;6-bromo-1-(oxetan-3-yl)benzimidazole is sourced from PubChem (CID 161250163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).