(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine

C13H18BrNO — CID 115751591

IUPAC(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cc(OC)ccc1Br
InChIInChI=1S/C13H18BrNO/c1-3-4-5-8-15-10-11-9-12(16-2)6-7-13(11)14/h3-4,6-7,9,15H,5,8,10H2,1-2H3/b4-3+
InChIKeyDKCWAABKEYSTSQ-ONEGZZNKSA-N
MW284.20 g/mol
LogP3.51
Rot. Bonds6

About (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine

(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine (PubChem CID 115751591) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
PubChem CID115751591
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cc(OC)ccc1Br
InChIInChI=1S/C13H18BrNO/c1-3-4-5-8-15-10-11-9-12(16-2)6-7-13(11)14/h3-4,6-7,9,15H,5,8,10H2,1-2H3/b4-3+
InChIKeyDKCWAABKEYSTSQ-ONEGZZNKSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.51
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-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
(E)-N-[(3,5-dimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115628979

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine (CID 115751591) is (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cc(OC)ccc1Br.
What is the InChIKey of (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine?
The InChIKey is DKCWAABKEYSTSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-4-5-8-15-10-11-9-12(16-2)6-7-13(11)14/h3-4,6-7,9,15H,5,8,10H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine?
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115751591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).