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

C13H19BrN2O2 — CID 79024442

IUPAC(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H19BrN2O2/c1-4-11(15)13(17)16(2)8-9-7-10(14)5-6-12(9)18-3/h5-7,11H,4,8,15H2,1-3H3/t11-/m0/s1
InChIKeyIGJADECAAIODDV-NSHDSACASA-N
MW315.21 g/mol
LogP2.15
Rot. Bonds5

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

(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 79024442) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID79024442
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H19BrN2O2/c1-4-11(15)13(17)16(2)8-9-7-10(14)5-6-12(9)18-3/h5-7,11H,4,8,15H2,1-3H3/t11-/m0/s1
InChIKeyIGJADECAAIODDV-NSHDSACASA-N
XLogP2.15
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylhexanamide
CID 103830977
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
(2R)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267692
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
3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116584145
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 79024645
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide (CID 79024442) is (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide is CC[C@H](N)C(=O)N(C)Cc1cc(Br)ccc1OC.
What is the InChIKey of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is IGJADECAAIODDV-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-11(15)13(17)16(2)8-9-7-10(14)5-6-12(9)18-3/h5-7,11H,4,8,15H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide?
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 315.21 g/mol, XLogP of 2.15, 5 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-methylbutanamide is sourced from PubChem (CID 79024442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).