(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride

C13H20BrClN2O2 — CID 119273672

IUPAC(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NC(C)c1ccc(OC)c(Br)c1.Cl
InChIInChI=1S/C13H19BrN2O2.ClH/c1-4-11(15)13(17)16-8(2)9-5-6-12(18-3)10(14)7-9;/h5-8,11H,4,15H2,1-3H3,(H,16,17);1H/t8?,11-;/m0./s1
InChIKeyPPWVSWIDKKBJGQ-YCFJOMISSA-N
MW351.67 g/mol
LogP2.79
Rot. Bonds5

About (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride

(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride (PubChem CID 119273672) has the molecular formula C13H20BrClN2O2 and a molecular weight of 351.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
PubChem CID119273672
Molecular FormulaC13H20BrClN2O2
Molecular Weight351.67 g/mol
Exact Mass350.04
IUPAC Name(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)NC(C)c1ccc(OC)c(Br)c1.Cl
InChIInChI=1S/C13H19BrN2O2.ClH/c1-4-11(15)13(17)16-8(2)9-5-6-12(18-3)10(14)7-9;/h5-8,11H,4,15H2,1-3H3,(H,16,17);1H/t8?,11-;/m0./s1
InChIKeyPPWVSWIDKKBJGQ-YCFJOMISSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentanamide
CID 43713410
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61178461
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride
CID 119694035
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylpentanamide
CID 61167349
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride (CID 119273672) is (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride is CC[C@H](N)C(=O)NC(C)c1ccc(OC)c(Br)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride?
The InChIKey is PPWVSWIDKKBJGQ-YCFJOMISSA-N. The full InChI is InChI=1S/C13H19BrN2O2.ClH/c1-4-11(15)13(17)16-8(2)9-5-6-12(18-3)10(14)7-9;/h5-8,11H,4,15H2,1-3H3,(H,16,17);1H/t8?,11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride?
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride has a molecular weight of 351.67 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119273672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).