(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide

C15H22N2O3 — CID 107568834

IUPAC(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
SMILESCCC[C@H](N)C(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O3/c1-3-4-12(16)15(18)17(2)10-11-5-6-13-14(9-11)20-8-7-19-13/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3/t12-/m0/s1
InChIKeyKUZLLSAFKKZHOH-LBPRGKRZSA-N
MW278.35 g/mol
LogP1.54
Rot. Bonds5

About (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide

(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide (PubChem CID 107568834) 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-6-ylmethyl)-N-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
PubChem CID107568834
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
SMILESCCC[C@H](N)C(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O3/c1-3-4-12(16)15(18)17(2)10-11-5-6-13-14(9-11)20-8-7-19-13/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3/t12-/m0/s1
InChIKeyKUZLLSAFKKZHOH-LBPRGKRZSA-N
XLogP1.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,4-dimethylpentanamide
CID 60938296
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,3-dimethylpentanamide
CID 60938179
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
(2R)-2-amino-N-[(4-tert-butylphenyl)methyl]-N-methylpentanamide
CID 103793940
(2R)-2-amino-2-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 124739220
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethyl-N-methylbutanamide
CID 79814212
2-amino-N-[(3,5-dichlorophenyl)methyl]-N-methylpentanamide
CID 54872585
3-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
CID 81070909
2-amino-N-[(4-methoxyphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 119266470
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]-N-methylpentanamide
CID 93367197
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide (CID 107568834) is (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide is CCC[C@H](N)C(=O)N(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide?
The InChIKey is KUZLLSAFKKZHOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-4-12(16)15(18)17(2)10-11-5-6-13-14(9-11)20-8-7-19-13/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide?
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide has a molecular weight of 278.35 g/mol, XLogP of 1.54, 5 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-6-ylmethyl)-N-methylpentanamide is sourced from PubChem (CID 107568834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).