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

C14H21BrN2O — CID 102641763

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNCCOC)Cc1ccc(Br)cn1
InChIInChI=1S/C14H21BrN2O/c1-4-14(2,11-16-7-8-18-3)9-13-6-5-12(15)10-17-13/h4-6,10,16H,1,7-9,11H2,2-3H3
InChIKeySWSOICFATNILKY-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.81
Rot. Bonds8

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

2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine (PubChem CID 102641763) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
PubChem CID102641763
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNCCOC)Cc1ccc(Br)cn1
InChIInChI=1S/C14H21BrN2O/c1-4-14(2,11-16-7-8-18-3)9-13-6-5-12(15)10-17-13/h4-6,10,16H,1,7-9,11H2,2-3H3
InChIKeySWSOICFATNILKY-UHFFFAOYSA-N
XLogP2.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2-Methoxyethyl)((pyridin-2-yl)methyl)amine
CID 4723821
2-(5-Bromopyridin-2-yl)-2-methylpropanenitrile
CID 11586622
5-Bromo-2-(propan-2-yl)pyridine
CID 20605574
5-Bromo-2-(2-methylpropyl)pyridine
CID 22392012
4-(5-Bromopyridin-2-yl)oxan-4-amine
CID 66828199
Methyl 2-[(5-bromo-2-pyridinyl)methylamino]acetate
CID 64132279
2-(Azetidin-3-yl)-5-bromopyridine
CID 91654584
5-bromo-N-(2-methoxyethyl)pyridin-3-amine
CID 99703569
1-(5-Bromopyridin-2-yl)cyclopentan-1-amine
CID 97725878
2-(Azetidin-3-yl)-5-bromopyridine dihydrochloride
CID 139035147
5-Bromo-2-(piperidin-3-yl)pyridine dihydrochloride
CID 165940140
2-Methyl-3-morpholin-4-yl-2-pyridin-2-ylpropan-1-amine
CID 134789510

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine (CID 102641763) is 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine is C=CC(C)(CNCCOC)Cc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The InChIKey is SWSOICFATNILKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-14(2,11-16-7-8-18-3)9-13-6-5-12(15)10-17-13/h4-6,10,16H,1,7-9,11H2,2-3H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine has a molecular weight of 313.24 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).