1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine

C17H19Br2NO — CID 105411268

IUPAC1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(C)c(Oc2ccc(Br)cc2Br)c1
InChIInChI=1S/C17H19Br2NO/c1-3-14(20)8-12-5-4-11(2)17(9-12)21-16-7-6-13(18)10-15(16)19/h4-7,9-10,14H,3,8,20H2,1-2H3
InChIKeyQMSKKNLJDSBONV-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.59
Rot. Bonds5

About 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine

1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine (PubChem CID 105411268) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
PubChem CID105411268
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(C)c(Oc2ccc(Br)cc2Br)c1
InChIInChI=1S/C17H19Br2NO/c1-3-14(20)8-12-5-4-11(2)17(9-12)21-16-7-6-13(18)10-15(16)19/h4-7,9-10,14H,3,8,20H2,1-2H3
InChIKeyQMSKKNLJDSBONV-UHFFFAOYSA-N
XLogP5.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
1-[4-methyl-3-(2-methylphenoxy)phenyl]butan-2-amine
CID 105411019
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
CID 114677110
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 105411210
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine
CID 105411167
1-[6-(4-bromo-2-methylphenoxy)-3-pyridinyl]butan-2-amine
CID 80640067
3-bromo-4-(5-bromo-2-methylphenoxy)aniline
CID 107283299
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 107284790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine?
The IUPAC name of 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine (CID 105411268) is 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine is CCC(N)Cc1ccc(C)c(Oc2ccc(Br)cc2Br)c1.
What is the InChIKey of 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine?
The InChIKey is QMSKKNLJDSBONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-3-14(20)8-12-5-4-11(2)17(9-12)21-16-7-6-13(18)10-15(16)19/h4-7,9-10,14H,3,8,20H2,1-2H3.
What are the key properties of 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine?
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine has a molecular weight of 413.15 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine is sourced from PubChem (CID 105411268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).