3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline

C12H18BrNO — CID 63334301

IUPAC3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1ccc(NCCOC(C)C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9(2)15-7-6-14-11-5-4-10(3)12(13)8-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyWXMHBJGRNWRXFP-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.59
Rot. Bonds5

About 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline

3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 63334301) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
PubChem CID63334301
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1ccc(NCCOC(C)C)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9(2)15-7-6-14-11-5-4-10(3)12(13)8-11/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyWXMHBJGRNWRXFP-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,5-dimethyl-N-(2-propan-2-yloxyethyl)aniline
CID 107573538
2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide
CID 114266325
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
propan-2-yl 2-(3-bromo-4-methylanilino)acetate
CID 63333938
4-chloro-N-(2-propan-2-yloxyethyl)aniline
CID 60678961
4-iodo-N-(2-propan-2-yloxyethyl)aniline
CID 60679190
3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
CID 115871987
3-bromo-4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 55201550
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline (CID 63334301) is 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline is Cc1ccc(NCCOC(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is WXMHBJGRNWRXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(2)15-7-6-14-11-5-4-10(3)12(13)8-11/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline?
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline has a molecular weight of 272.19 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 63334301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).