N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine

C14H21NO2 — CID 115623154

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
SMILESCC(NCc1cccc2c1OCO2)C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-10(14(2,3)4)15-8-11-6-5-7-12-13(11)17-9-16-12/h5-7,10,15H,8-9H2,1-4H3
InChIKeyOVUMPHMWULYPFB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.94
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine

N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine (PubChem CID 115623154) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
PubChem CID115623154
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
SMILESCC(NCc1cccc2c1OCO2)C(C)(C)C
InChIInChI=1S/C14H21NO2/c1-10(14(2,3)4)15-8-11-6-5-7-12-13(11)17-9-16-12/h5-7,10,15H,8-9H2,1-4H3
InChIKeyOVUMPHMWULYPFB-UHFFFAOYSA-N
XLogP2.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
N-(1,3-benzodioxol-4-ylmethyl)-1-phenylpropan-1-amine
CID 61213022
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
CID 126542882

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine (CID 115623154) is N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine is CC(NCc1cccc2c1OCO2)C(C)(C)C.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine?
The InChIKey is OVUMPHMWULYPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(14(2,3)4)15-8-11-6-5-7-12-13(11)17-9-16-12/h5-7,10,15H,8-9H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine?
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine has a molecular weight of 235.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 115623154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).