3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride

C12H17Cl2FN2O — CID 120873782

IUPAC3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
SMILESCC(N)CC(=O)N(C)Cc1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C12H16ClFN2O.ClH/c1-8(15)5-12(17)16(2)7-9-3-4-10(13)11(14)6-9;/h3-4,6,8H,5,7,15H2,1-2H3;1H
InChIKeyNIHKPGADOSGEQO-UHFFFAOYSA-N
MW295.19 g/mol
LogP2.60
Rot. Bonds4

About 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride

3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride (PubChem CID 120873782) has the molecular formula C12H17Cl2FN2O and a molecular weight of 295.19 g/mol. Its IUPAC name is 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
PubChem CID120873782
Molecular FormulaC12H17Cl2FN2O
Molecular Weight295.19 g/mol
Exact Mass294.07
IUPAC Name3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
SMILESCC(N)CC(=O)N(C)Cc1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C12H16ClFN2O.ClH/c1-8(15)5-12(17)16(2)7-9-3-4-10(13)11(14)6-9;/h3-4,6,8H,5,7,15H2,1-2H3;1H
InChIKeyNIHKPGADOSGEQO-UHFFFAOYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxy-N,4-dimethylpentanamide
CID 75482755
3-amino-N-[(4-hydroxyphenyl)methyl]-N-methylbutanamide
CID 60963572
3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119722332
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54868521
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylbutanamide
CID 115154295
1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551400
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
CID 97328960
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride (CID 120873782) is 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride is CC(N)CC(=O)N(C)Cc1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride?
The InChIKey is NIHKPGADOSGEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O.ClH/c1-8(15)5-12(17)16(2)7-9-3-4-10(13)11(14)6-9;/h3-4,6,8H,5,7,15H2,1-2H3;1H.
What are the key properties of 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride?
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride has a molecular weight of 295.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride is sourced from PubChem (CID 120873782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).