5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline

C12H18BrNO — CID 61485193

IUPAC5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1ccc(Br)cc1NCCOC(C)C
InChIInChI=1S/C12H18BrNO/c1-9(2)15-7-6-14-12-8-11(13)5-4-10(12)3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyZZJFBLFTXFXFST-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.59
Rot. Bonds5

About 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline

5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 61485193) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
PubChem CID61485193
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCc1ccc(Br)cc1NCCOC(C)C
InChIInChI=1S/C12H18BrNO/c1-9(2)15-7-6-14-12-8-11(13)5-4-10(12)3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyZZJFBLFTXFXFST-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline (CID 61485193) is 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline is Cc1ccc(Br)cc1NCCOC(C)C.
What is the InChIKey of 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is ZZJFBLFTXFXFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(2)15-7-6-14-12-8-11(13)5-4-10(12)3/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline?
5-bromo-2-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 5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 61485193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).