(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride

C15H23ClN2O3 — CID 119699866

IUPAC(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-9(17-14(18)13(16)15(2,3)4)10-5-6-11-12(7-10)20-8-19-11;/h5-7,9,13H,8,16H2,1-4H3,(H,17,18);1H/t9?,13-;/m1./s1
InChIKeyHJBBXGPPAYXMBB-SXMPBOCKSA-N
MW314.81 g/mol
LogP2.39
Rot. Bonds3

About (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119699866) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119699866
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-9(17-14(18)13(16)15(2,3)4)10-5-6-11-12(7-10)20-8-19-11;/h5-7,9,13H,8,16H2,1-4H3,(H,17,18);1H/t9?,13-;/m1./s1
InChIKeyHJBBXGPPAYXMBB-SXMPBOCKSA-N
XLogP2.39
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119686370
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119699866) is (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride is CC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is HJBBXGPPAYXMBB-SXMPBOCKSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-9(17-14(18)13(16)15(2,3)4)10-5-6-11-12(7-10)20-8-19-11;/h5-7,9,13H,8,16H2,1-4H3,(H,17,18);1H/t9?,13-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119699866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).