N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide

C14H21BrN2O3 — CID 168945007

IUPACN-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
SMILESCOc1cc(CCNC(C)NC(C)=O)c(OC)cc1Br
InChIInChI=1S/C14H21BrN2O3/c1-9(17-10(2)18)16-6-5-11-7-14(20-4)12(15)8-13(11)19-3/h7-9,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyCMUWOTFUYZWJML-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.08
Rot. Bonds7

About N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide

N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide (PubChem CID 168945007) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
PubChem CID168945007
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC NameN-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
SMILESCOc1cc(CCNC(C)NC(C)=O)c(OC)cc1Br
InChIInChI=1S/C14H21BrN2O3/c1-9(17-10(2)18)16-6-5-11-7-14(20-4)12(15)8-13(11)19-3/h7-9,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyCMUWOTFUYZWJML-UHFFFAOYSA-N
XLogP2.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
CID 176633143
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]acetamide
CID 86043168
(2S)-2-amino-3-methylbutanoic acid;2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
CID 129315431
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913241
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
CID 103706018

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide?
The IUPAC name of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide (CID 168945007) is N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide.
What is the SMILES notation for N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide?
The canonical SMILES for N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide is COc1cc(CCNC(C)NC(C)=O)c(OC)cc1Br.
What is the InChIKey of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide?
The InChIKey is CMUWOTFUYZWJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(17-10(2)18)16-6-5-11-7-14(20-4)12(15)8-13(11)19-3/h7-9,16H,5-6H2,1-4H3,(H,17,18).
What are the key properties of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide?
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide has a molecular weight of 345.24 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide is sourced from PubChem (CID 168945007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).