2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide

C16H25BrN2O2 — CID 115574026

IUPAC2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
SMILESCOc1ccc(C(C)NC(C)C(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-10(12-7-8-14(21-6)13(17)9-12)18-11(2)15(20)19-16(3,4)5/h7-11,18H,1-6H3,(H,19,20)
InChIKeyOLQFUPHZEAHYKW-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.41
Rot. Bonds5

About 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide

2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide (PubChem CID 115574026) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
PubChem CID115574026
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide
SMILESCOc1ccc(C(C)NC(C)C(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-10(12-7-8-14(21-6)13(17)9-12)18-11(2)15(20)19-16(3,4)5/h7-11,18H,1-6H3,(H,19,20)
InChIKeyOLQFUPHZEAHYKW-UHFFFAOYSA-N
XLogP3.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
methyl N-[(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]carbamate
CID 9001749
1-(4-acetylpiperazin-1-yl)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propan-1-one
CID 86919742
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
4-[[(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanoyl]amino]benzamide
CID 9001487
(2S)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9001411
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81360045
(2R)-N-(3-acetylphenyl)-2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]propanamide
CID 9001274
N-tert-butyl-2-[1-(3-methoxyphenyl)ethylamino]propanamide
CID 115588995
methyl 4-[[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]propanoylamino]methyl]benzoate
CID 112807430
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(cyclohexylcarbamoyl)propanamide
CID 9001543

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide?
The IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide (CID 115574026) is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide is COc1ccc(C(C)NC(C)C(=O)NC(C)(C)C)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide?
The InChIKey is OLQFUPHZEAHYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-10(12-7-8-14(21-6)13(17)9-12)18-11(2)15(20)19-16(3,4)5/h7-11,18H,1-6H3,(H,19,20).
What are the key properties of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide?
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide has a molecular weight of 357.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 115574026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).