2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine

C18H21Br2N — CID 115842956

IUPAC2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CC(N)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C18H21Br2N/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-11-14(19)8-9-16(15)20/h4-9,11,17H,10,21H2,1-3H3
InChIKeyMVNDYWFAGQFSBO-UHFFFAOYSA-N
MW411.18 g/mol
LogP5.75
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine

2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine (PubChem CID 115842956) has the molecular formula C18H21Br2N and a molecular weight of 411.18 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine
PubChem CID115842956
Molecular FormulaC18H21Br2N
Molecular Weight411.18 g/mol
Exact Mass409.00
IUPAC Name2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CC(N)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C18H21Br2N/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-11-14(19)8-9-16(15)20/h4-9,11,17H,10,21H2,1-3H3
InChIKeyMVNDYWFAGQFSBO-UHFFFAOYSA-N
XLogP5.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.18
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dibromophenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 115844387
2-(4-bromophenyl)-1-(4-tert-butylphenyl)ethanamine
CID 43106267
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 115842871
1-(2,5-dibromophenyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 115822012
(2,5-dibromophenyl)-[4-(2-methylpropyl)phenyl]methanamine
CID 114368817
1-(2,5-dibromophenyl)-2-(2-methylphenyl)ethanamine
CID 43109344
(1R)-1-(2,5-dibromophenyl)-2-fluoroethanamine;hydrochloride
CID 171235024
2-(4-tert-butylphenyl)-1-(3,6-dimethylpyridazin-4-yl)ethanamine
CID 105136216
1-(2,5-dibromophenyl)-2-(5-ethylthiophen-2-yl)ethanamine
CID 115842771
2-(4-tert-butylphenyl)-1-naphthalen-1-ylethanamine
CID 84752961
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
1-(2-bromo-5-fluorophenyl)-2-(4-methoxyphenyl)ethanamine
CID 61078317

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine (CID 115842956) is 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine is CC(C)(C)c1ccc(CC(N)c2cc(Br)ccc2Br)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine?
The InChIKey is MVNDYWFAGQFSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2N/c1-18(2,3)13-6-4-12(5-7-13)10-17(21)15-11-14(19)8-9-16(15)20/h4-9,11,17H,10,21H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine?
2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine has a molecular weight of 411.18 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine is sourced from PubChem (CID 115842956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).