2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline

C17H20BrNO — CID 115557439

IUPAC2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
SMILESCC(C)(C)c1ccc(OCc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)13-5-7-14(8-6-13)20-11-12-4-9-15(18)16(19)10-12/h4-10H,11,19H2,1-3H3
InChIKeyFOVOFQHDZMPSBB-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.91
Rot. Bonds3

About 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline

2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline (PubChem CID 115557439) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
PubChem CID115557439
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
SMILESCC(C)(C)c1ccc(OCc2ccc(Br)c(N)c2)cc1
InChIInChI=1S/C17H20BrNO/c1-17(2,3)13-5-7-14(8-6-13)20-11-12-4-9-15(18)16(19)10-12/h4-10H,11,19H2,1-3H3
InChIKeyFOVOFQHDZMPSBB-UHFFFAOYSA-N
XLogP4.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.91
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

[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
4-[(4-tert-butylphenyl)methoxy]-2-chloroaniline
CID 63404633
4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
CID 103009139
3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
CID 115557475
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
bromozinc(1+);1-tert-butyl-4-(phenylmethoxy)benzene
CID 146002157
6-[(3-amino-4-bromophenyl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 115557423
2-bromo-4-[(4-fluorophenoxy)methyl]aniline
CID 117220466
2-amino-4-[(4-bromophenoxy)methyl]phenol
CID 117221968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline (CID 115557439) is 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline is CC(C)(C)c1ccc(OCc2ccc(Br)c(N)c2)cc1.
What is the InChIKey of 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline?
The InChIKey is FOVOFQHDZMPSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-17(2,3)13-5-7-14(8-6-13)20-11-12-4-9-15(18)16(19)10-12/h4-10H,11,19H2,1-3H3.
What are the key properties of 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline?
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline is sourced from PubChem (CID 115557439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).