4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide

C12H15ClN2O3 — CID 80543534

IUPAC4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-7(2-3-14)12(16)15-9-5-11-10(4-8(9)13)17-6-18-11/h4-5,7H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyJFVUJVNACGNXLJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.99
Rot. Bonds4

About 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide

4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide (PubChem CID 80543534) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
PubChem CID80543534
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-7(2-3-14)12(16)15-9-5-11-10(4-8(9)13)17-6-18-11/h4-5,7H,2-3,6,14H2,1H3,(H,15,16)
InChIKeyJFVUJVNACGNXLJ-UHFFFAOYSA-N
XLogP1.99
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpentanamide
CID 104683888
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
4-amino-N-(2,5-dichloro-4-methylphenyl)-2-methylbutanamide
CID 104727116
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109
4-amino-N-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)-2-methylbutanamide
CID 80543293
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide?
The IUPAC name of 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide (CID 80543534) is 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide?
The canonical SMILES for 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide is CC(CCN)C(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide?
The InChIKey is JFVUJVNACGNXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(2-3-14)12(16)15-9-5-11-10(4-8(9)13)17-6-18-11/h4-5,7H,2-3,6,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide?
4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide has a molecular weight of 270.72 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide is sourced from PubChem (CID 80543534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).