4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole

C15H22O2 — CID 126542882

IUPAC4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
SMILESCC(C)C(Cc1cccc2c1OCO2)C(C)C
InChIInChI=1S/C15H22O2/c1-10(2)13(11(3)4)8-12-6-5-7-14-15(12)17-9-16-14/h5-7,10-11,13H,8-9H2,1-4H3
InChIKeyYSMBNVHAKKULQI-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.89
Rot. Bonds4

About 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole

4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole (PubChem CID 126542882) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
PubChem CID126542882
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
SMILESCC(C)C(Cc1cccc2c1OCO2)C(C)C
InChIInChI=1S/C15H22O2/c1-10(2)13(11(3)4)8-12-6-5-7-14-15(12)17-9-16-14/h5-7,10-11,13H,8-9H2,1-4H3
InChIKeyYSMBNVHAKKULQI-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole?
The IUPAC name of 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole (CID 126542882) is 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole.
What is the SMILES notation for 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole?
The canonical SMILES for 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole is CC(C)C(Cc1cccc2c1OCO2)C(C)C.
What is the InChIKey of 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole?
The InChIKey is YSMBNVHAKKULQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)13(11(3)4)8-12-6-5-7-14-15(12)17-9-16-14/h5-7,10-11,13H,8-9H2,1-4H3.
What are the key properties of 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole?
4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole has a molecular weight of 234.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole is sourced from PubChem (CID 126542882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).