4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine

C11H17BrN2O — CID 138465990

IUPAC4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine
SMILESCCOCCNc1ccc(Br)cc1NC
InChIInChI=1S/C11H17BrN2O/c1-3-15-7-6-14-10-5-4-9(12)8-11(10)13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyBQOIBLHWAHXKDW-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.94
Rot. Bonds6

About 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine

4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine (PubChem CID 138465990) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine
PubChem CID138465990
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine
SMILESCCOCCNc1ccc(Br)cc1NC
InChIInChI=1S/C11H17BrN2O/c1-3-15-7-6-14-10-5-4-9(12)8-11(10)13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyBQOIBLHWAHXKDW-UHFFFAOYSA-N
XLogP2.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-(2-ethoxyethyl)benzene-1,2-diamine
CID 65343271
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
5-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040
N-(2-ethoxyethyl)-2,5-dimethylaniline
CID 43387810
5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
CID 103178607
ethyl 2-[2-(5-bromo-2-iodoanilino)ethoxy]acetate
CID 114260627
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451573
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
CID 55195414
N-(2-ethoxyethyl)-4-methoxy-2-methylaniline
CID 62872971
2-chloro-N-(2-ethoxyethyl)-4-fluoroaniline
CID 43387861
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178584

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine (CID 138465990) is 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine is CCOCCNc1ccc(Br)cc1NC.
What is the InChIKey of 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine?
The InChIKey is BQOIBLHWAHXKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-3-15-7-6-14-10-5-4-9(12)8-11(10)13-2/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine?
4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine has a molecular weight of 273.17 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2-ethoxyethyl)-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 138465990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).