4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride

C12H17BrClFN2O2 — CID 120590647

IUPAC4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)NCc1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C12H16BrFN2O2.ClH/c1-18-9(6-15)5-12(17)16-7-8-2-3-10(13)11(14)4-8;/h2-4,9H,5-7,15H2,1H3,(H,16,17);1H
InChIKeyJOZGGTDLKYTJAW-UHFFFAOYSA-N
MW355.64 g/mol
LogP1.99
Rot. Bonds6

About 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride

4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride (PubChem CID 120590647) has the molecular formula C12H17BrClFN2O2 and a molecular weight of 355.64 g/mol. Its IUPAC name is 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride
PubChem CID120590647
Molecular FormulaC12H17BrClFN2O2
Molecular Weight355.64 g/mol
Exact Mass354.01
IUPAC Name4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride
SMILESCOC(CN)CC(=O)NCc1ccc(Br)c(F)c1.Cl
InChIInChI=1S/C12H16BrFN2O2.ClH/c1-18-9(6-15)5-12(17)16-7-8-2-3-10(13)11(14)4-8;/h2-4,9H,5-7,15H2,1H3,(H,16,17);1H
InChIKeyJOZGGTDLKYTJAW-UHFFFAOYSA-N
XLogP1.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
4-amino-3-methoxy-N-[[4-(methoxymethyl)phenyl]methyl]butanamide;hydrochloride
CID 120588543
4-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-3-methoxybutanamide
CID 107093408
4-amino-N-[(4-tert-butylphenyl)methyl]-3-methoxybutanamide
CID 120588034
4-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-methoxybutanamide;hydrochloride
CID 120593966
4-amino-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-methoxybutanamide
CID 120588442
4-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxybutanamide
CID 103156291
4-amino-N-[2-(benzylamino)-2-oxoethyl]-3-methoxybutanamide
CID 103155317
5-[[(4-amino-3-methoxybutanoyl)amino]methyl]pyridine-2-carboxylic acid
CID 103156329
4-amino-N-(4-bromo-2-fluorophenyl)-3-methoxybutanamide;hydrochloride
CID 120586484
4-amino-3-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120594872
4-amino-3-methoxy-N-[(4-phenylmethoxyphenyl)methyl]butanamide
CID 120588235

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride?
The IUPAC name of 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride (CID 120590647) is 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride is COC(CN)CC(=O)NCc1ccc(Br)c(F)c1.Cl.
What is the InChIKey of 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride?
The InChIKey is JOZGGTDLKYTJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2.ClH/c1-18-9(6-15)5-12(17)16-7-8-2-3-10(13)11(14)4-8;/h2-4,9H,5-7,15H2,1H3,(H,16,17);1H.
What are the key properties of 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride?
4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride has a molecular weight of 355.64 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-bromo-3-fluorophenyl)methyl]-3-methoxybutanamide;hydrochloride is sourced from PubChem (CID 120590647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).