3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline

C16H18BrNO2 — CID 80749146

IUPAC3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline
SMILESCc1cc(Br)ccc1Oc1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C16H18BrNO2/c1-10(2)19-14-7-13(18)8-15(9-14)20-16-5-4-12(17)6-11(16)3/h4-10H,18H2,1-3H3
InChIKeyXPKVIWHCIMHLNP-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.92
Rot. Bonds4

About 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline

3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline (PubChem CID 80749146) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline
PubChem CID80749146
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline
SMILESCc1cc(Br)ccc1Oc1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C16H18BrNO2/c1-10(2)19-14-7-13(18)8-15(9-14)20-16-5-4-12(17)6-11(16)3/h4-10H,18H2,1-3H3
InChIKeyXPKVIWHCIMHLNP-UHFFFAOYSA-N
XLogP4.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-methylphenoxy)-5-methoxyaniline
CID 80749253
(1R)-1-[4-(4-bromo-2-methylphenoxy)phenyl]ethanamine
CID 78938448
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
1-[4-(4-bromo-2-methylphenoxy)phenyl]ethanol
CID 63217010
3-propan-2-yloxy-5-(4-propan-2-ylphenoxy)aniline
CID 80753185
3-(2,4-dibromophenoxy)-5-ethoxyaniline
CID 80747735
3-propan-2-yl-5-propan-2-yloxyaniline
CID 131411497
O-(4-bromo-2-methylphenyl)hydroxylamine
CID 130500330
3-N-(4-bromo-3-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80722114
3-(3-chlorophenoxy)-5-propan-2-yloxyaniline
CID 80748608
4-bromo-2-propan-2-yloxyaniline
CID 50998232
3-(4-chloro-2-methylphenoxy)-5-methylaniline
CID 112648317

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline?
The IUPAC name of 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline (CID 80749146) is 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline.
What is the SMILES notation for 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline?
The canonical SMILES for 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline is Cc1cc(Br)ccc1Oc1cc(N)cc(OC(C)C)c1.
What is the InChIKey of 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline?
The InChIKey is XPKVIWHCIMHLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10(2)19-14-7-13(18)8-15(9-14)20-16-5-4-12(17)6-11(16)3/h4-10H,18H2,1-3H3.
What are the key properties of 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline?
3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline has a molecular weight of 336.23 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenoxy)-5-propan-2-yloxyaniline is sourced from PubChem (CID 80749146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).