N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine

C12H17NO2 — CID 115919038

IUPACN-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESCCC(C)Nc1cccc2c1OCCO2
InChIInChI=1S/C12H17NO2/c1-3-9(2)13-10-5-4-6-11-12(10)15-8-7-14-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyZLMQKBKTCXPQBG-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.67
Rot. Bonds3

About N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine

N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 115919038) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound NameN-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID115919038
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESCCC(C)Nc1cccc2c1OCCO2
InChIInChI=1S/C12H17NO2/c1-3-9(2)13-10-5-4-6-11-12(10)15-8-7-14-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyZLMQKBKTCXPQBG-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine (CID 115919038) is N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine is CCC(C)Nc1cccc2c1OCCO2.
What is the InChIKey of N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is ZLMQKBKTCXPQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9(2)13-10-5-4-6-11-12(10)15-8-7-14-11/h4-6,9,13H,3,7-8H2,1-2H3.
What are the key properties of N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine?
N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 207.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 115919038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).