(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide

C12H17BrN2O2 — CID 93367470

IUPAC(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)[C@H](C)N
InChIInChI=1S/C12H17BrN2O2/c1-8(14)12(16)15(2)7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7,14H2,1-3H3/t8-/m0/s1
InChIKeyWZKUCUIAOYIXQU-QMMMGPOBSA-N
MW301.18 g/mol
LogP1.76
Rot. Bonds4

About (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide

(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 93367470) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
PubChem CID93367470
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)[C@H](C)N
InChIInChI=1S/C12H17BrN2O2/c1-8(14)12(16)15(2)7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7,14H2,1-3H3/t8-/m0/s1
InChIKeyWZKUCUIAOYIXQU-QMMMGPOBSA-N
XLogP1.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267692
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024442
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76894868
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115180644
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylhexanamide
CID 103830977
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137594
N-(1-aminopropan-2-yl)-2-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 119583075
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide (CID 93367470) is (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(Br)cc1CN(C)C(=O)[C@H](C)N.
What is the InChIKey of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is WZKUCUIAOYIXQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(14)12(16)15(2)7-9-6-10(13)4-5-11(9)17-3/h4-6,8H,7,14H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide?
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 301.18 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 93367470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).