(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide

C13H21N3O — CID 79025228

IUPAC(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(N(C)C)cc1C
InChIInChI=1S/C13H21N3O/c1-5-11(14)13(17)15-12-7-6-10(16(3)4)8-9(12)2/h6-8,11H,5,14H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyWSBQURJHERUIKK-NSHDSACASA-N
MW235.33 g/mol
LogP1.74
Rot. Bonds4

About (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide

(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide (PubChem CID 79025228) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
PubChem CID79025228
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(N(C)C)cc1C
InChIInChI=1S/C13H21N3O/c1-5-11(14)13(17)15-12-7-6-10(16(3)4)8-9(12)2/h6-8,11H,5,14H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyWSBQURJHERUIKK-NSHDSACASA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 61156017
2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 43700591
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
2-chloro-N-[4-(dimethylamino)-2-methylphenyl]propanamide
CID 43696996
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
N-[4-(dimethylamino)-2-methylphenyl]-2-methoxypropanamide
CID 47308010
N-(4-acetamido-3-methylphenyl)-2-aminobutanamide
CID 43698853
3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
CID 79024817
2-(butan-2-ylamino)-N-[4-(dimethylamino)-2-methylphenyl]acetamide
CID 60853749
2-amino-N-[4-(dimethylamino)-2-methylphenyl]-2-methylbutanamide
CID 79797795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide (CID 79025228) is (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(N(C)C)cc1C.
What is the InChIKey of (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide?
The InChIKey is WSBQURJHERUIKK-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O/c1-5-11(14)13(17)15-12-7-6-10(16(3)4)8-9(12)2/h6-8,11H,5,14H2,1-4H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide?
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide has a molecular weight of 235.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide is sourced from PubChem (CID 79025228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).