3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline

C18H22BrNO — CID 43349754

IUPAC3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
SMILESCCC(C)(C)c1ccc(OCc2c(N)cccc2Br)cc1
InChIInChI=1S/C18H22BrNO/c1-4-18(2,3)13-8-10-14(11-9-13)21-12-15-16(19)6-5-7-17(15)20/h5-11H,4,12,20H2,1-3H3
InChIKeyFCPKKCASWVXYKR-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.30
Rot. Bonds5

About 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline

3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline (PubChem CID 43349754) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
PubChem CID43349754
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline
SMILESCCC(C)(C)c1ccc(OCc2c(N)cccc2Br)cc1
InChIInChI=1S/C18H22BrNO/c1-4-18(2,3)13-8-10-14(11-9-13)21-12-15-16(19)6-5-7-17(15)20/h5-11H,4,12,20H2,1-3H3
InChIKeyFCPKKCASWVXYKR-UHFFFAOYSA-N
XLogP5.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(4-propylphenoxy)methyl]aniline
CID 63459217
3-bromo-2-[(3-tert-butylphenoxy)methyl]aniline
CID 43351777
3-bromo-2-[(4-propan-2-ylphenoxy)methyl]aniline
CID 43168975
2-[4-[(2-amino-6-bromophenyl)methoxy]phenyl]ethanol
CID 107708545
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
3-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenol
CID 70563194
5-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]pyridine
CID 104809617
[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
CID 22684437
1-[4-(2-methylbutan-2-yl)phenoxy]propan-2-amine
CID 16786972
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183
5-bromo-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 26190475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline?
The IUPAC name of 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline (CID 43349754) is 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline is CCC(C)(C)c1ccc(OCc2c(N)cccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline?
The InChIKey is FCPKKCASWVXYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-18(2,3)13-8-10-14(11-9-13)21-12-15-16(19)6-5-7-17(15)20/h5-11H,4,12,20H2,1-3H3.
What are the key properties of 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline?
3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline has a molecular weight of 348.28 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[4-(2-methylbutan-2-yl)phenoxy]methyl]aniline is sourced from PubChem (CID 43349754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).