2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine

C14H21NO2 — CID 43676303

IUPAC2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine
SMILESCCCC(C)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C14H21NO2/c1-5-6-10(2)15-11-7-8-12-13(9-11)17-14(3,4)16-12/h7-10,15H,5-6H2,1-4H3
InChIKeyUHOLMRDSXQHZDP-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.79
Rot. Bonds4

About 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine

2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine (PubChem CID 43676303) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine
PubChem CID43676303
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine
SMILESCCCC(C)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C14H21NO2/c1-5-6-10(2)15-11-7-8-12-13(9-11)17-14(3,4)16-12/h7-10,15H,5-6H2,1-4H3
InChIKeyUHOLMRDSXQHZDP-UHFFFAOYSA-N
XLogP3.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine
CID 43676206
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
CID 64630328
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
4-N-pentan-2-ylbenzene-1,2,4-triamine
CID 106750233
N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676321
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165
2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43676333
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(ethylamino)butanamide
CID 62838808
(2S)-2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanamide
CID 103950113
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676207

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine (CID 43676303) is 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine is CCCC(C)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine?
The InChIKey is UHOLMRDSXQHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-6-10(2)15-11-7-8-12-13(9-11)17-14(3,4)16-12/h7-10,15H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine has a molecular weight of 235.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).