(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine

C13H17Br2NO — CID 113236618

IUPAC(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C13H17Br2NO/c1-3-4-5-6-16-9-10-7-11(14)13(17-2)12(15)8-10/h3-4,7-8,16H,5-6,9H2,1-2H3/b4-3+
InChIKeyDGAJIUGZQRSAFD-ONEGZZNKSA-N
MW363.09 g/mol
LogP4.28
Rot. Bonds6

About (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine

(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine (PubChem CID 113236618) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
PubChem CID113236618
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C13H17Br2NO/c1-3-4-5-6-16-9-10-7-11(14)13(17-2)12(15)8-10/h3-4,7-8,16H,5-6,9H2,1-2H3/b4-3+
InChIKeyDGAJIUGZQRSAFD-ONEGZZNKSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 107741061
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585
(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
2-methoxy-5-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 115629089
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]phenol
CID 115603288
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569070
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629151

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine (CID 113236618) is (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine?
The InChIKey is DGAJIUGZQRSAFD-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-3-4-5-6-16-9-10-7-11(14)13(17-2)12(15)8-10/h3-4,7-8,16H,5-6,9H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine?
(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine has a molecular weight of 363.09 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 113236618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).