(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide

C13H18ClFN2O — CID 61165388

IUPAC(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-8(2)12(16)13(18)17(3)7-9-10(14)5-4-6-11(9)15/h4-6,8,12H,7,16H2,1-3H3/t12-/m0/s1
InChIKeyLLGIYCHIDAZSTM-LBPRGKRZSA-N
MW272.75 g/mol
LogP2.42
Rot. Bonds4

About (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide

(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide (PubChem CID 61165388) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide
PubChem CID61165388
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-8(2)12(16)13(18)17(3)7-9-10(14)5-4-6-11(9)15/h4-6,8,12H,7,16H2,1-3H3/t12-/m0/s1
InChIKeyLLGIYCHIDAZSTM-LBPRGKRZSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267721
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpentanamide
CID 93367493
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
2-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylpropanamide
CID 77144367
2-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpentanamide
CID 65229679
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55330671
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-fluoro-4-methylanilino)-N-methylpropanamide
CID 112811066
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide
CID 43470580
4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 39910131
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
6-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylhexanamide
CID 54869007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide (CID 61165388) is (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The InChIKey is LLGIYCHIDAZSTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-8(2)12(16)13(18)17(3)7-9-10(14)5-4-6-11(9)15/h4-6,8,12H,7,16H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide?
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide has a molecular weight of 272.75 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 61165388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).