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

C13H21N3O — CID 79024584

IUPAC(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(CN(C)C)cc1
InChIInChI=1S/C13H21N3O/c1-4-12(14)13(17)15-11-7-5-10(6-8-11)9-16(2)3/h5-8,12H,4,9,14H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyZOPLTIIHLUUNIA-LBPRGKRZSA-N
MW235.33 g/mol
LogP1.42
Rot. Bonds5

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

(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide (PubChem CID 79024584) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide
PubChem CID79024584
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(CN(C)C)cc1
InChIInChI=1S/C13H21N3O/c1-4-12(14)13(17)15-11-7-5-10(6-8-11)9-16(2)3/h5-8,12H,4,9,14H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyZOPLTIIHLUUNIA-LBPRGKRZSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]propanamide
CID 61146186
(2S)-2-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 79024483
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
2-(aminomethyl)-N-[4-[(dimethylamino)methyl]phenyl]-4,4-dimethylpentanamide
CID 107471403
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[[(2S)-2-aminobutanoyl]amino]-N,N-diethylbenzamide
CID 79023506
2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704509
(2S)-2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 79024721
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
2-chloro-N-[4-[(dimethylamino)methyl]phenyl]-2-phenylacetamide
CID 43700671
(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide
CID 119792493
2-amino-N-[4-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
CID 61265996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide (CID 79024584) is (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(CN(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide?
The InChIKey is ZOPLTIIHLUUNIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-12(14)13(17)15-11-7-5-10(6-8-11)9-16(2)3/h5-8,12H,4,9,14H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide?
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide has a molecular weight of 235.33 g/mol, XLogP of 1.42, 5 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)methyl]phenyl]butanamide is sourced from PubChem (CID 79024584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).