2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide

C15H22N2O3 — CID 170289986

IUPAC2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
SMILESCCC(N)C(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-4-12(16)15(18)17(3)10(2)7-11-5-6-13-14(8-11)20-9-19-13/h5-6,8,10,12H,4,7,9,16H2,1-3H3
InChIKeyCTCAIZUXGHMFJC-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.54
Rot. Bonds5

About 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide

2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide (PubChem CID 170289986) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
PubChem CID170289986
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
SMILESCCC(N)C(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-4-12(16)15(18)17(3)10(2)7-11-5-6-13-14(8-11)20-9-19-13/h5-6,8,10,12H,4,7,9,16H2,1-3H3
InChIKeyCTCAIZUXGHMFJC-UHFFFAOYSA-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-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 74694907
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
2-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-methoxy-N,3-dimethylbutanamide
CID 167310088

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide?
The IUPAC name of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide (CID 170289986) is 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide.
What is the SMILES notation for 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide?
The canonical SMILES for 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide is CCC(N)C(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide?
The InChIKey is CTCAIZUXGHMFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-12(16)15(18)17(3)10(2)7-11-5-6-13-14(8-11)20-9-19-13/h5-6,8,10,12H,4,7,9,16H2,1-3H3.
What are the key properties of 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide?
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide 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 2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 170289986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).