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

C16H23Br2NO — CID 79329452

IUPAC2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine
SMILESCCOc1c(Br)cc(Br)cc1C=C(CC)CNC(C)C
InChIInChI=1S/C16H23Br2NO/c1-5-12(10-19-11(3)4)7-13-8-14(17)9-15(18)16(13)20-6-2/h7-9,11,19H,5-6,10H2,1-4H3
InChIKeyNHNYWENTXZPERE-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.40
Rot. Bonds7

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

2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine (PubChem CID 79329452) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine
PubChem CID79329452
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC Name2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine
SMILESCCOc1c(Br)cc(Br)cc1C=C(CC)CNC(C)C
InChIInChI=1S/C16H23Br2NO/c1-5-12(10-19-11(3)4)7-13-8-14(17)9-15(18)16(13)20-6-2/h7-9,11,19H,5-6,10H2,1-4H3
InChIKeyNHNYWENTXZPERE-UHFFFAOYSA-N
XLogP5.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-dibromo-3-(2,2-dibromoethenyl)-2-ethoxybenzene
CID 130532004
3-(3,5-dibromo-2-ethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340569
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
CID 79331302
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334570
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329832
N-[(3,5-dibromo-2-ethoxyphenyl)methylidene]hydroxylamine
CID 75574757
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
CID 79334125
(Z)-4-(3,5-dibromo-2-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092906
2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
CID 79335525
2-benzylidene-N-propan-2-ylbutan-1-amine
CID 79329110
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine (CID 79329452) is 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine is CCOc1c(Br)cc(Br)cc1C=C(CC)CNC(C)C.
What is the InChIKey of 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine?
The InChIKey is NHNYWENTXZPERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-5-12(10-19-11(3)4)7-13-8-14(17)9-15(18)16(13)20-6-2/h7-9,11,19H,5-6,10H2,1-4H3.
What are the key properties of 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine?
2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine has a molecular weight of 405.17 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79329452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).