(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide

C15H22N2O3 — CID 61259944

IUPAC(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)CC1COc2ccccc2O1
InChIInChI=1S/C15H22N2O3/c1-10(2)14(16)15(18)17(3)8-11-9-19-12-6-4-5-7-13(12)20-11/h4-7,10-11,14H,8-9,16H2,1-3H3/t11?,14-/m0/s1
InChIKeyKICCXACORHAAQH-IAXJKZSUSA-N
MW278.35 g/mol
LogP1.27
Rot. Bonds4

About (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide

(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide (PubChem CID 61259944) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
PubChem CID61259944
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)CC1COc2ccccc2O1
InChIInChI=1S/C15H22N2O3/c1-10(2)14(16)15(18)17(3)8-11-9-19-12-6-4-5-7-13(12)20-11/h4-7,10-11,14H,8-9,16H2,1-3H3/t11?,14-/m0/s1
InChIKeyKICCXACORHAAQH-IAXJKZSUSA-N
XLogP1.27
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-methylbutanamide
CID 61260918
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanamide
CID 61258863
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanediamide
CID 61259759
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2-dimethylpropanamide
CID 62727367
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[ethyl(2-methylprop-2-enyl)amino]-N-methylpropanamide
CID 112810885
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,2-trimethylpropanamide
CID 81489682
(2S)-2-amino-N-cyclopropyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 96554779
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120761894
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide (CID 61259944) is (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)CC1COc2ccccc2O1.
What is the InChIKey of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide?
The InChIKey is KICCXACORHAAQH-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)14(16)15(18)17(3)8-11-9-19-12-6-4-5-7-13(12)20-11/h4-7,10-11,14H,8-9,16H2,1-3H3/t11?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide?
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide has a molecular weight of 278.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 61259944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).