4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide

C17H21BrN2O2 — CID 119111453

IUPAC4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
SMILESC#CCOc1ccc(Br)cc1CNCCCC(=O)NC1CC1
InChIInChI=1S/C17H21BrN2O2/c1-2-10-22-16-8-5-14(18)11-13(16)12-19-9-3-4-17(21)20-15-6-7-15/h1,5,8,11,15,19H,3-4,6-7,9-10,12H2,(H,20,21)
InChIKeyDOGVYFHEZOLWJB-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.61
Rot. Bonds9

About 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide

4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide (PubChem CID 119111453) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
PubChem CID119111453
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
SMILESC#CCOc1ccc(Br)cc1CNCCCC(=O)NC1CC1
InChIInChI=1S/C17H21BrN2O2/c1-2-10-22-16-8-5-14(18)11-13(16)12-19-9-3-4-17(21)20-15-6-7-15/h1,5,8,11,15,19H,3-4,6-7,9-10,12H2,(H,20,21)
InChIKeyDOGVYFHEZOLWJB-UHFFFAOYSA-N
XLogP2.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
4-[[2-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylbutanamide
CID 112731938
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
3-[(5-bromo-2-chlorophenyl)methylamino]-N-cyclopropylpropanamide
CID 103792790
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 122176993
4-[(2-bromo-4-fluorophenyl)methylamino]-N-cyclopropylbutanamide
CID 79393798

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide (CID 119111453) is 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide is C#CCOc1ccc(Br)cc1CNCCCC(=O)NC1CC1.
What is the InChIKey of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide?
The InChIKey is DOGVYFHEZOLWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-2-10-22-16-8-5-14(18)11-13(16)12-19-9-3-4-17(21)20-15-6-7-15/h1,5,8,11,15,19H,3-4,6-7,9-10,12H2,(H,20,21).
What are the key properties of 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide?
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide has a molecular weight of 365.27 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide is sourced from PubChem (CID 119111453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).