(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide

C7H15ClN2O — CID 170293108

IUPAC(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide
SMILESCN[C@@H](CCCl)C(=O)N(C)C
InChIInChI=1S/C7H15ClN2O/c1-9-6(4-5-8)7(11)10(2)3/h6,9H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCYDJNGGVSIQJNH-LURJTMIESA-N
MW178.66 g/mol
LogP0.29
Rot. Bonds4

About (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide

(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide (PubChem CID 170293108) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide
PubChem CID170293108
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Name(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide
SMILESCN[C@@H](CCCl)C(=O)N(C)C
InChIInChI=1S/C7H15ClN2O/c1-9-6(4-5-8)7(11)10(2)3/h6,9H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCYDJNGGVSIQJNH-LURJTMIESA-N
XLogP0.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide (CID 170293108) is (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide is CN[C@@H](CCCl)C(=O)N(C)C.
What is the InChIKey of (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide?
The InChIKey is CYDJNGGVSIQJNH-LURJTMIESA-N. The full InChI is InChI=1S/C7H15ClN2O/c1-9-6(4-5-8)7(11)10(2)3/h6,9H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide?
(2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide has a molecular weight of 178.66 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-N,N-dimethyl-2-(methylamino)butanamide is sourced from PubChem (CID 170293108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).