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

C13H20Br2ClNO — CID 17155625

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
SMILESCCOc1c(Br)cc(CNCC(C)C)cc1Br.Cl
InChIInChI=1S/C13H19Br2NO.ClH/c1-4-17-13-11(14)5-10(6-12(13)15)8-16-7-9(2)3;/h5-6,9,16H,4,7-8H2,1-3H3;1H
InChIKeyPZGPGYIVHLVVNJ-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.78
Rot. Bonds6

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

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride (PubChem CID 17155625) has the molecular formula C13H20Br2ClNO and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
PubChem CID17155625
Molecular FormulaC13H20Br2ClNO
Molecular Weight401.57 g/mol
Exact Mass398.96
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
SMILESCCOc1c(Br)cc(CNCC(C)C)cc1Br.Cl
InChIInChI=1S/C13H19Br2NO.ClH/c1-4-17-13-11(14)5-10(6-12(13)15)8-16-7-9(2)3;/h5-6,9,16H,4,7-8H2,1-3H3;1H
InChIKeyPZGPGYIVHLVVNJ-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.78
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]-2,3,3-trimethylbutan-1-amine
CID 83141876
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588408
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 107744239
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63055810
N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112752192
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744122

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride (CID 17155625) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride is CCOc1c(Br)cc(CNCC(C)C)cc1Br.Cl.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
The InChIKey is PZGPGYIVHLVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO.ClH/c1-4-17-13-11(14)5-10(6-12(13)15)8-16-7-9(2)3;/h5-6,9,16H,4,7-8H2,1-3H3;1H.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride has a molecular weight of 401.57 g/mol, XLogP of 4.78, 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-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).