2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one

C13H17NO3 — CID 116923234

IUPAC2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C13H17NO3/c1-3-9(6-14)13(15)10-5-12-11(4-8(10)2)16-7-17-12/h4-5,9H,3,6-7,14H2,1-2H3
InChIKeyBULOEZGUVUVRLW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.89
Rot. Bonds4

About 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one

2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one (PubChem CID 116923234) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
PubChem CID116923234
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cc2c(cc1C)OCO2
InChIInChI=1S/C13H17NO3/c1-3-9(6-14)13(15)10-5-12-11(4-8(10)2)16-7-17-12/h4-5,9H,3,6-7,14H2,1-2H3
InChIKeyBULOEZGUVUVRLW-UHFFFAOYSA-N
XLogP1.89
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(6-methyl-1,3-benzodioxole-5-carbonyl)butanoate
CID 116923633
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
2-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butanoic acid
CID 116930667
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
1-(6-methyl-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanone
CID 116916687
2-(methylaminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115188767
3-amino-2-hydroxy-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115180595
3-amino-N,2-dimethyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propanamide
CID 115153767
[3-(hydroxymethyl)oxetan-3-yl]-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116922646

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one (CID 116923234) is 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one is CCC(CN)C(=O)c1cc2c(cc1C)OCO2.
What is the InChIKey of 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one?
The InChIKey is BULOEZGUVUVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9(6-14)13(15)10-5-12-11(4-8(10)2)16-7-17-12/h4-5,9H,3,6-7,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one?
2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(6-methyl-1,3-benzodioxol-5-yl)butan-1-one is sourced from PubChem (CID 116923234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).