2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine

C15H23NO2 — CID 43676206

IUPAC2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine
SMILESCCC(C)C(C)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C15H23NO2/c1-6-10(2)11(3)16-12-7-8-13-14(9-12)18-15(4,5)17-13/h7-11,16H,6H2,1-5H3
InChIKeyZDUKMQRVFMNKQK-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.04
Rot. Bonds4

About 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine

2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine (PubChem CID 43676206) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine
PubChem CID43676206
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine
SMILESCCC(C)C(C)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C15H23NO2/c1-6-10(2)11(3)16-12-7-8-13-14(9-12)18-15(4,5)17-13/h7-11,16H,6H2,1-5H3
InChIKeyZDUKMQRVFMNKQK-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.04
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-pentan-2-yl-1,3-benzodioxol-5-amine
CID 43676303
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
CID 64630328
N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676321
2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43676333
N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55727905
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676207
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676340
2,2-dimethyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
CID 43676344
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine (CID 43676206) is 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine is CCC(C)C(C)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine?
The InChIKey is ZDUKMQRVFMNKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-10(2)11(3)16-12-7-8-13-14(9-12)18-15(4,5)17-13/h7-11,16H,6H2,1-5H3.
What are the key properties of 2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine has a molecular weight of 249.35 g/mol, XLogP of 4.04, 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-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).