3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide

C14H21BrN2O2 — CID 81489289

IUPAC3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(C(C)NC(=O)C(C)(C)CN)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-9(17-13(18)14(2,3)8-16)10-5-6-12(19-4)11(15)7-10/h5-7,9H,8,16H2,1-4H3,(H,17,18)
InChIKeyDUAGJIKDACUOHT-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.62
Rot. Bonds5

About 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide

3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide (PubChem CID 81489289) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
PubChem CID81489289
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(C(C)NC(=O)C(C)(C)CN)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-9(17-13(18)14(2,3)8-16)10-5-6-12(19-4)11(15)7-10/h5-7,9H,8,16H2,1-4H3,(H,17,18)
InChIKeyDUAGJIKDACUOHT-UHFFFAOYSA-N
XLogP2.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 115426893
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N,2,2-trimethylpropanamide
CID 103917273
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
(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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide (CID 81489289) is 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide is COc1ccc(C(C)NC(=O)C(C)(C)CN)cc1Br.
What is the InChIKey of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is DUAGJIKDACUOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-9(17-13(18)14(2,3)8-16)10-5-6-12(19-4)11(15)7-10/h5-7,9H,8,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide?
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 329.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 81489289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).