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

C13H18BrNO — CID 103527878

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCOc1ccc(Br)c(CNCC=C(C)C)c1
InChIInChI=1S/C13H18BrNO/c1-10(2)6-7-15-9-11-8-12(16-3)4-5-13(11)14/h4-6,8,15H,7,9H2,1-3H3
InChIKeySTEUYZUYMMGAGG-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.51
Rot. Bonds5

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

N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527878) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103527878
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCOc1ccc(Br)c(CNCC=C(C)C)c1
InChIInChI=1S/C13H18BrNO/c1-10(2)6-7-15-9-11-8-12(16-3)4-5-13(11)14/h4-6,8,15H,7,9H2,1-3H3
InChIKeySTEUYZUYMMGAGG-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004445
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60969780
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103828009
3-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]but-2-en-1-amine
CID 103605632
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine (CID 103527878) is N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine is COc1ccc(Br)c(CNCC=C(C)C)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is STEUYZUYMMGAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-10(2)6-7-15-9-11-8-12(16-3)4-5-13(11)14/h4-6,8,15H,7,9H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).