4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine

C12H19BrN2O2 — CID 63696353

IUPAC4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCOC(CNc1cc(Br)ccc1N(C)C)OC
InChIInChI=1S/C12H19BrN2O2/c1-15(2)11-6-5-9(13)7-10(11)14-8-12(16-3)17-4/h5-7,12,14H,8H2,1-4H3
InChIKeyDVSWZZHVOFLAQD-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.55
Rot. Bonds6

About 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine

4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 63696353) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID63696353
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCOC(CNc1cc(Br)ccc1N(C)C)OC
InChIInChI=1S/C12H19BrN2O2/c1-15(2)11-6-5-9(13)7-10(11)14-8-12(16-3)17-4/h5-7,12,14H,8H2,1-4H3
InChIKeyDVSWZZHVOFLAQD-UHFFFAOYSA-N
XLogP2.55
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
4-bromo-2-N-[(4-bromothiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746316
4-bromo-1-N,1-N-dimethyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43231807
4-bromo-2-N-(1,1-difluoropropan-2-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 102868983
4-bromo-2-N-[(2-fluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231794
4-bromo-2-N-[(3-bromo-4-methylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 105401355
2-amino-N-[5-bromo-2-(dimethylamino)phenyl]-3-methoxypropanamide
CID 81083240
N-[5-bromo-2-(dimethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196694
4-bromo-2-N-[(3-fluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231812
4-bromo-2-N-[(3-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 83230493
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
4-bromo-2-N-(1-cyclopropylethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine (CID 63696353) is 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine is COC(CNc1cc(Br)ccc1N(C)C)OC.
What is the InChIKey of 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is DVSWZZHVOFLAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-15(2)11-6-5-9(13)7-10(11)14-8-12(16-3)17-4/h5-7,12,14H,8H2,1-4H3.
What are the key properties of 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine?
4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 303.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2,2-dimethoxyethyl)-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 63696353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).