N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

C17H27Br2NO — CID 102904272

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCCOc1c(Br)cc(CNCC(C(C)C)C(C)C)cc1Br
InChIInChI=1S/C17H27Br2NO/c1-6-21-17-15(18)7-13(8-16(17)19)9-20-10-14(11(2)3)12(4)5/h7-8,11-12,14,20H,6,9-10H2,1-5H3
InChIKeyQSYUFKOLWJEUBO-UHFFFAOYSA-N
MW421.22 g/mol
LogP5.63
Rot. Bonds8

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102904272) has the molecular formula C17H27Br2NO and a molecular weight of 421.22 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102904272
Molecular FormulaC17H27Br2NO
Molecular Weight421.22 g/mol
Exact Mass419.05
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCCOc1c(Br)cc(CNCC(C(C)C)C(C)C)cc1Br
InChIInChI=1S/C17H27Br2NO/c1-6-21-17-15(18)7-13(8-16(17)19)9-20-10-14(11(2)3)12(4)5/h7-8,11-12,14,20H,6,9-10H2,1-5H3
InChIKeyQSYUFKOLWJEUBO-UHFFFAOYSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.22
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83141876
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569070
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 78902256
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (CID 102904272) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is CCOc1c(Br)cc(CNCC(C(C)C)C(C)C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is QSYUFKOLWJEUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br2NO/c1-6-21-17-15(18)7-13(8-16(17)19)9-20-10-14(11(2)3)12(4)5/h7-8,11-12,14,20H,6,9-10H2,1-5H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 421.22 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102904272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).