2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine

C12H19BrN2O — CID 81059262

IUPAC2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
SMILESCC(C)OCCN(C)c1ccc(N)cc1Br
InChIInChI=1S/C12H19BrN2O/c1-9(2)16-7-6-15(3)12-5-4-10(14)8-11(12)13/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyWEMIDZDFAMDVIM-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.89
Rot. Bonds5

About 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine

2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine (PubChem CID 81059262) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
PubChem CID81059262
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
SMILESCC(C)OCCN(C)c1ccc(N)cc1Br
InChIInChI=1S/C12H19BrN2O/c1-9(2)16-7-6-15(3)12-5-4-10(14)8-11(12)13/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyWEMIDZDFAMDVIM-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-methyl-1-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 81059481
[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol
CID 114062387
2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
CID 63693227
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052656
4-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 81058264
2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 107084775
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
4-(aminomethyl)-2-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81052956
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-[(1S)-1-aminoethyl]-2-bromo-N-(2-ethoxyethyl)-N-methylaniline
CID 81055137

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine (CID 81059262) is 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine is CC(C)OCCN(C)c1ccc(N)cc1Br.
What is the InChIKey of 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine?
The InChIKey is WEMIDZDFAMDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-9(2)16-7-6-15(3)12-5-4-10(14)8-11(12)13/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine?
2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine has a molecular weight of 287.20 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine is sourced from PubChem (CID 81059262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).