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

C16H25Br2NO — CID 83141876

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCCOc1c(Br)cc(CNCC(C)C(C)(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO/c1-6-20-15-13(17)7-12(8-14(15)18)10-19-9-11(2)16(3,4)5/h7-8,11,19H,6,9-10H2,1-5H3
InChIKeyKEKUPVKRVUUMFL-UHFFFAOYSA-N
MW407.19 g/mol
LogP5.38
Rot. Bonds6

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

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine (PubChem CID 83141876) has the molecular formula C16H25Br2NO and a molecular weight of 407.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
PubChem CID83141876
Molecular FormulaC16H25Br2NO
Molecular Weight407.19 g/mol
Exact Mass405.03
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine
SMILESCCOc1c(Br)cc(CNCC(C)C(C)(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO/c1-6-20-15-13(17)7-12(8-14(15)18)10-19-9-11(2)16(3,4)5/h7-8,11,19H,6,9-10H2,1-5H3
InChIKeyKEKUPVKRVUUMFL-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904272
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83230110
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569070
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 104854712
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
1-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838813
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine (CID 83141876) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine is CCOc1c(Br)cc(CNCC(C)C(C)(C)C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine?
The InChIKey is KEKUPVKRVUUMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO/c1-6-20-15-13(17)7-12(8-14(15)18)10-19-9-11(2)16(3,4)5/h7-8,11,19H,6,9-10H2,1-5H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3,3-trimethylbutan-1-amine has a molecular weight of 407.19 g/mol, XLogP of 5.38, 6 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]-2,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83141876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).