2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide

C16H21BrN2O2 — CID 115593652

IUPAC2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
SMILESC#CCOc1ccc(Br)cc1CNCC(=O)N(CC)CC
InChIInChI=1S/C16H21BrN2O2/c1-4-9-21-15-8-7-14(17)10-13(15)11-18-12-16(20)19(5-2)6-3/h1,7-8,10,18H,5-6,9,11-12H2,2-3H3
InChIKeyVAXDZAJGBFYPTR-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.42
Rot. Bonds8

About 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide

2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide (PubChem CID 115593652) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
PubChem CID115593652
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
SMILESC#CCOc1ccc(Br)cc1CNCC(=O)N(CC)CC
InChIInChI=1S/C16H21BrN2O2/c1-4-9-21-15-8-7-14(17)10-13(15)11-18-12-16(20)19(5-2)6-3/h1,7-8,10,18H,5-6,9,11-12H2,2-3H3
InChIKeyVAXDZAJGBFYPTR-UHFFFAOYSA-N
XLogP2.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
CID 60782027
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 60925413
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide (CID 115593652) is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide is C#CCOc1ccc(Br)cc1CNCC(=O)N(CC)CC.
What is the InChIKey of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide?
The InChIKey is VAXDZAJGBFYPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-9-21-15-8-7-14(17)10-13(15)11-18-12-16(20)19(5-2)6-3/h1,7-8,10,18H,5-6,9,11-12H2,2-3H3.
What are the key properties of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide?
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide has a molecular weight of 353.26 g/mol, XLogP of 2.42, 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-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 115593652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).