(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine

C13H17Br2NO — CID 103093072

IUPAC(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
SMILESCNC(C)/C(C)=C/c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H17Br2NO/c1-8(9(2)16-3)5-10-6-11(14)7-12(15)13(10)17-4/h5-7,9,16H,1-4H3/b8-5+
InChIKeyXEVJQVQZBKRVCS-VMPITWQZSA-N
MW363.09 g/mol
LogP4.23
Rot. Bonds4

About (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine

(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine (PubChem CID 103093072) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
PubChem CID103093072
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine
SMILESCNC(C)/C(C)=C/c1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H17Br2NO/c1-8(9(2)16-3)5-10-6-11(14)7-12(15)13(10)17-4/h5-7,9,16H,1-4H3/b8-5+
InChIKeyXEVJQVQZBKRVCS-VMPITWQZSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-4-(3,5-dibromo-2-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092906
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335248
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79330153
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
CID 79334125
3-(3,5-dibromo-2-methoxyphenyl)-N-propan-2-ylprop-2-en-1-amine
CID 79347276
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
CID 6209846
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
CID 76996151

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine?
The IUPAC name of (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine (CID 103093072) is (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine is CNC(C)/C(C)=C/c1cc(Br)cc(Br)c1OC.
What is the InChIKey of (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine?
The InChIKey is XEVJQVQZBKRVCS-VMPITWQZSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-8(9(2)16-3)5-10-6-11(14)7-12(15)13(10)17-4/h5-7,9,16H,1-4H3/b8-5+.
What are the key properties of (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine?
(E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine has a molecular weight of 363.09 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dibromo-2-methoxyphenyl)-N,3-dimethylbut-3-en-2-amine is sourced from PubChem (CID 103093072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).