1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine

C13H19NO2 — CID 82127786

IUPAC1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
SMILESCC(C)C(C)(N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/c1-9(2)13(3,14)7-10-4-5-11-12(6-10)16-8-15-11/h4-6,9H,7-8,14H2,1-3H3
InChIKeyRKEXRSNUZRQHDH-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.33
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine

1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine (PubChem CID 82127786) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
PubChem CID82127786
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
SMILESCC(C)C(C)(N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO2/c1-9(2)13(3,14)7-10-4-5-11-12(6-10)16-8-15-11/h4-6,9H,7-8,14H2,1-3H3
InChIKeyRKEXRSNUZRQHDH-UHFFFAOYSA-N
XLogP2.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine
CID 66218496
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119606927
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
2-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 84752054

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine (CID 82127786) is 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine is CC(C)C(C)(N)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine?
The InChIKey is RKEXRSNUZRQHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)13(3,14)7-10-4-5-11-12(6-10)16-8-15-11/h4-6,9H,7-8,14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine?
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine has a molecular weight of 221.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine is sourced from PubChem (CID 82127786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).