3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride

C12H17Cl3N2O — CID 119722332

IUPAC3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride
SMILESCC(N)CC(=O)N(C)Cc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C12H16Cl2N2O.ClH/c1-8(15)6-12(17)16(2)7-9-10(13)4-3-5-11(9)14;/h3-5,8H,6-7,15H2,1-2H3;1H
InChIKeyJXWMITKAFJKSPK-UHFFFAOYSA-N
MW311.64 g/mol
LogP3.11
Rot. Bonds4

About 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride

3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride (PubChem CID 119722332) has the molecular formula C12H17Cl3N2O and a molecular weight of 311.64 g/mol. Its IUPAC name is 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride
PubChem CID119722332
Molecular FormulaC12H17Cl3N2O
Molecular Weight311.64 g/mol
Exact Mass310.04
IUPAC Name3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride
SMILESCC(N)CC(=O)N(C)Cc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C12H16Cl2N2O.ClH/c1-8(15)6-12(17)16(2)7-9-10(13)4-3-5-11(9)14;/h3-5,8H,6-7,15H2,1-2H3;1H
InChIKeyJXWMITKAFJKSPK-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylpropanamide
CID 77144367
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120873782
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267721
3-amino-N-[(4-hydroxyphenyl)methyl]-N-methylbutanamide
CID 60963572
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
3-amino-N-methyl-N-(pyridin-3-ylmethyl)butanamide;dihydrochloride
CID 119958236
3-amino-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 120873575
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 61165388
3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119689128
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylbutanamide;hydrochloride
CID 119688978
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54868521
3-amino-N-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 119773776

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride (CID 119722332) is 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride is CC(N)CC(=O)N(C)Cc1c(Cl)cccc1Cl.Cl.
What is the InChIKey of 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride?
The InChIKey is JXWMITKAFJKSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O.ClH/c1-8(15)6-12(17)16(2)7-9-10(13)4-3-5-11(9)14;/h3-5,8H,6-7,15H2,1-2H3;1H.
What are the key properties of 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride?
3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride has a molecular weight of 311.64 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylbutanamide;hydrochloride is sourced from PubChem (CID 119722332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).