4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine

C12H15BrN2O2 — CID 3430311

IUPAC4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESBrc1ccc(NCC2CO2)c(NCC2CO2)c1
InChIInChI=1S/C12H15BrN2O2/c13-8-1-2-11(14-4-9-6-16-9)12(3-8)15-5-10-7-17-10/h1-3,9-10,14-15H,4-7H2
InChIKeyOVKWFGZLYWMSHW-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.07
Rot. Bonds6

About 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine

4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine (PubChem CID 3430311) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
PubChem CID3430311
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESBrc1ccc(NCC2CO2)c(NCC2CO2)c1
InChIInChI=1S/C12H15BrN2O2/c13-8-1-2-11(14-4-9-6-16-9)12(3-8)15-5-10-7-17-10/h1-3,9-10,14-15H,4-7H2
InChIKeyOVKWFGZLYWMSHW-UHFFFAOYSA-N
XLogP2.07
TPSA49.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
CID 61024350
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
CID 19376084
5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
CID 62066171
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 107389302
5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]benzonitrile
CID 107389663
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
1-(cyclopropylmethylamino)-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
CID 118499297
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
CID 107789032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine (CID 3430311) is 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine is Brc1ccc(NCC2CO2)c(NCC2CO2)c1.
What is the InChIKey of 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is OVKWFGZLYWMSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-8-1-2-11(14-4-9-6-16-9)12(3-8)15-5-10-7-17-10/h1-3,9-10,14-15H,4-7H2.
What are the key properties of 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 299.17 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 3430311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).