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

C17H27BrN2O3 — CID 168944959

IUPACN-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
SMILESCOc1cc(CCNC(C)NC(=O)C(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C17H27BrN2O3/c1-11(20-16(21)17(2,3)4)19-8-7-12-9-15(23-6)13(18)10-14(12)22-5/h9-11,19H,7-8H2,1-6H3,(H,20,21)
InChIKeyBOAXMGNXSAWPEZ-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.11
Rot. Bonds7

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

N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide (PubChem CID 168944959) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
PubChem CID168944959
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC NameN-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
SMILESCOc1cc(CCNC(C)NC(=O)C(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C17H27BrN2O3/c1-11(20-16(21)17(2,3)4)19-8-7-12-9-15(23-6)13(18)10-14(12)22-5/h9-11,19H,7-8H2,1-6H3,(H,20,21)
InChIKeyBOAXMGNXSAWPEZ-UHFFFAOYSA-N
XLogP3.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.11
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]acetamide
CID 168945007
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
CID 176633143
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
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
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
CID 176633140
(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
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
CID 168944732

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide (CID 168944959) is N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide is COc1cc(CCNC(C)NC(=O)C(C)(C)C)c(OC)cc1Br.
What is the InChIKey of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is BOAXMGNXSAWPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3/c1-11(20-16(21)17(2,3)4)19-8-7-12-9-15(23-6)13(18)10-14(12)22-5/h9-11,19H,7-8H2,1-6H3,(H,20,21).
What are the key properties of N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide?
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 387.32 g/mol, XLogP of 3.11, 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 168944959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).