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

C16H23Br2NO — CID 107744383

IUPACN-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(C)CCOc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-11(2)5-6-20-16-14(17)7-13(8-15(16)18)10-19-9-12(3)4/h7-8,12,19H,1,5-6,9-10H2,2-4H3
InChIKeyXFSVHLSKBUXPHW-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.30
Rot. Bonds8

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

N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 107744383) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID107744383
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC NameN-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(C)CCOc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-11(2)5-6-20-16-14(17)7-13(8-15(16)18)10-19-9-12(3)4/h7-8,12,19H,1,5-6,9-10H2,2-4H3
InChIKeyXFSVHLSKBUXPHW-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 107744239
N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112752192
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
2-methyl-N-[[2-(3-methylbut-3-enoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114470489
N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744122
N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 107743993
N-[[3-ethoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114471621
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 107744383) is N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine is C=C(C)CCOc1c(Br)cc(CNCC(C)C)cc1Br.
What is the InChIKey of N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is XFSVHLSKBUXPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-11(2)5-6-20-16-14(17)7-13(8-15(16)18)10-19-9-12(3)4/h7-8,12,19H,1,5-6,9-10H2,2-4H3.
What are the key properties of N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 405.17 g/mol, XLogP of 5.30, 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-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107744383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).