2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine

C18H31N3O3 — CID 168989431

IUPAC2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
SMILESCCCCN.CCN(C(=O)CN)[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3.C4H11N/c1-3-16(14(17)8-15)10(2)6-11-4-5-12-13(7-11)19-9-18-12;1-2-3-4-5/h4-5,7,10H,3,6,8-9,15H2,1-2H3;2-5H2,1H3/t10-;/m0./s1
InChIKeyPSJULPRVDOTWBB-PPHPATTJSA-N
MW337.46 g/mol
LogP1.90
Rot. Bonds7

About 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine

2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine (PubChem CID 168989431) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
PubChem CID168989431
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
SMILESCCCCN.CCN(C(=O)CN)[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H20N2O3.C4H11N/c1-3-16(14(17)8-15)10(2)6-11-4-5-12-13(7-11)19-9-18-12;1-2-3-4-5/h4-5,7,10H,3,6,8-9,15H2,1-2H3;2-5H2,1H3/t10-;/m0./s1
InChIKeyPSJULPRVDOTWBB-PPHPATTJSA-N
XLogP1.90
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylhexanamide
CID 168989675
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
2-(1,3-benzodioxol-5-yl)-N-ethyl-N-(4-hydroxybutan-2-yl)acetamide
CID 56759211
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-propan-2-ylazetidine-3-carboxamide
CID 168989406
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168989572
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine?
The IUPAC name of 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine (CID 168989431) is 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine.
What is the SMILES notation for 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine?
The canonical SMILES for 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine is CCCCN.CCN(C(=O)CN)[C@@H](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine?
The InChIKey is PSJULPRVDOTWBB-PPHPATTJSA-N. The full InChI is InChI=1S/C14H20N2O3.C4H11N/c1-3-16(14(17)8-15)10(2)6-11-4-5-12-13(7-11)19-9-18-12;1-2-3-4-5/h4-5,7,10H,3,6,8-9,15H2,1-2H3;2-5H2,1H3/t10-;/m0./s1.
What are the key properties of 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine?
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine has a molecular weight of 337.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine is sourced from PubChem (CID 168989431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).