3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide

C14H19ClN2O3 — CID 106275702

IUPAC3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H19ClN2O3/c1-14(2,13(18)16-3)7-17-6-9-4-10(15)12-11(5-9)19-8-20-12/h4-5,17H,6-8H2,1-3H3,(H,16,18)
InChIKeyMRQYFECYAIKDAK-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.93
Rot. Bonds5

About 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide

3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide (PubChem CID 106275702) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
PubChem CID106275702
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H19ClN2O3/c1-14(2,13(18)16-3)7-17-6-9-4-10(15)12-11(5-9)19-8-20-12/h4-5,17H,6-8H2,1-3H3,(H,16,18)
InChIKeyMRQYFECYAIKDAK-UHFFFAOYSA-N
XLogP1.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106275482
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
CID 106290858
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290176
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide (CID 106275702) is 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide?
The InChIKey is MRQYFECYAIKDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,13(18)16-3)7-17-6-9-4-10(15)12-11(5-9)19-8-20-12/h4-5,17H,6-8H2,1-3H3,(H,16,18).
What are the key properties of 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide?
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide has a molecular weight of 298.77 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106275702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).