N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide

C13H18BrNO3 — CID 112685677

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
SMILESCOc1ccc(C(C)NC(=O)C(C)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-8(15-13(16)9(2)17-3)10-5-6-12(18-4)11(14)7-10/h5-9H,1-4H3,(H,15,16)
InChIKeyMQYSZZIHTOFLAC-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.67
Rot. Bonds5

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide (PubChem CID 112685677) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
PubChem CID112685677
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
SMILESCOc1ccc(C(C)NC(=O)C(C)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-8(15-13(16)9(2)17-3)10-5-6-12(18-4)11(14)7-10/h5-9H,1-4H3,(H,15,16)
InChIKeyMQYSZZIHTOFLAC-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide
CID 94818734
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide
CID 48850979
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61178461
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119273672
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentanamide
CID 43713410
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
(2R)-2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 9001696
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide (CID 112685677) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide is COc1ccc(C(C)NC(=O)C(C)OC)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide?
The InChIKey is MQYSZZIHTOFLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8(15-13(16)9(2)17-3)10-5-6-12(18-4)11(14)7-10/h5-9H,1-4H3,(H,15,16).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide has a molecular weight of 316.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide is sourced from PubChem (CID 112685677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).