2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol

C12H15Br2NO — CID 107741061

IUPAC2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
SMILESC/C=C/CCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H15Br2NO/c1-2-3-4-5-15-8-9-6-10(13)12(16)11(14)7-9/h2-3,6-7,15-16H,4-5,8H2,1H3/b3-2+
InChIKeyVOYYCCTYARHNPK-NSCUHMNNSA-N
MW349.07 g/mol
LogP3.97
Rot. Bonds5

About 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol

2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol (PubChem CID 107741061) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
PubChem CID107741061
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
SMILESC/C=C/CCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C12H15Br2NO/c1-2-3-4-5-15-8-9-6-10(13)12(16)11(14)7-9/h2-3,6-7,15-16H,4-5,8H2,1H3/b3-2+
InChIKeyVOYYCCTYARHNPK-NSCUHMNNSA-N
XLogP3.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 113236618
(E)-N-[(3,5-dimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115628979
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
2-methoxy-5-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 115629089
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 113218805
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
2,6-dibromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 107740485
2,6-dibromo-4-[(2,3-dimethylbutylamino)methyl]phenol
CID 107740831

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol (CID 107741061) is 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol is C/C=C/CCNCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol?
The InChIKey is VOYYCCTYARHNPK-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-2-3-4-5-15-8-9-6-10(13)12(16)11(14)7-9/h2-3,6-7,15-16H,4-5,8H2,1H3/b3-2+.
What are the key properties of 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol?
2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol has a molecular weight of 349.07 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol is sourced from PubChem (CID 107741061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).