N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine

C16H25Br2NO2 — CID 107744122

IUPACN-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCC(C)Oc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO2/c1-11(2)9-19-10-13-7-14(17)16(15(18)8-13)21-12(3)5-6-20-4/h7-8,11-12,19H,5-6,9-10H2,1-4H3
InChIKeySXCTXAFVUPWSLR-UHFFFAOYSA-N
MW423.19 g/mol
LogP4.76
Rot. Bonds9

About N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107744122) has the molecular formula C16H25Br2NO2 and a molecular weight of 423.19 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107744122
Molecular FormulaC16H25Br2NO2
Molecular Weight423.19 g/mol
Exact Mass421.03
IUPAC NameN-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOCCC(C)Oc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO2/c1-11(2)9-19-10-13-7-14(17)16(15(18)8-13)21-12(3)5-6-20-4/h7-8,11-12,19H,5-6,9-10H2,1-4H3
InChIKeySXCTXAFVUPWSLR-UHFFFAOYSA-N
XLogP4.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63055810
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 107743993
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-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102773637
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
2,6-dibromo-4-[(2-methoxypropylamino)methyl]phenol
CID 107741128
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569070
N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 104647029
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057848

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine (CID 107744122) is N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine is COCCC(C)Oc1c(Br)cc(CNCC(C)C)cc1Br.
What is the InChIKey of N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is SXCTXAFVUPWSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO2/c1-11(2)9-19-10-13-7-14(17)16(15(18)8-13)21-12(3)5-6-20-4/h7-8,11-12,19H,5-6,9-10H2,1-4H3.
What are the key properties of N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 423.19 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107744122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).