1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine

C12H16ClNO2 — CID 91696116

IUPAC1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H16ClNO2/c1-3-14-8(2)4-9-5-11-12(6-10(9)13)16-7-15-11/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyGYJXIBZYSYZHIQ-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.61
Rot. Bonds4

About 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine

1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine (PubChem CID 91696116) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
PubChem CID91696116
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
SMILESCCNC(C)Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H16ClNO2/c1-3-14-8(2)4-9-5-11-12(6-10(9)13)16-7-15-11/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyGYJXIBZYSYZHIQ-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine?
The IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine (CID 91696116) is 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine.
What is the SMILES notation for 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine?
The canonical SMILES for 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine is CCNC(C)Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine?
The InChIKey is GYJXIBZYSYZHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-14-8(2)4-9-5-11-12(6-10(9)13)16-7-15-11/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine?
1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine has a molecular weight of 241.72 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine is sourced from PubChem (CID 91696116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).