1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine

C12H17NO2 — CID 117296424

IUPAC1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
SMILESCc1c(CC(C)N)cc2c(c1C)OCO2
InChIInChI=1S/C12H17NO2/c1-7(13)4-10-5-11-12(15-6-14-11)9(3)8(10)2/h5,7H,4,6,13H2,1-3H3
InChIKeyIEAGVOQZWIITEA-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.92
Rot. Bonds2

About 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine

1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine (PubChem CID 117296424) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine.

Molecular Properties

Compound Name1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
PubChem CID117296424
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine
SMILESCc1c(CC(C)N)cc2c(c1C)OCO2
InChIInChI=1S/C12H17NO2/c1-7(13)4-10-5-11-12(15-6-14-11)9(3)8(10)2/h5,7H,4,6,13H2,1-3H3
InChIKeyIEAGVOQZWIITEA-UHFFFAOYSA-N
XLogP1.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117432619
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
3-(6,7-dimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117316750
1-[(6,7-dimethyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117314173
1-(4-propyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 22214795
O-[2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117437374
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
1-(4-methoxy-2,3,5-trimethylphenyl)propan-2-amine
CID 13209710

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine?
The IUPAC name of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine (CID 117296424) is 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine.
What is the SMILES notation for 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine?
The canonical SMILES for 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine is Cc1c(CC(C)N)cc2c(c1C)OCO2.
What is the InChIKey of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine?
The InChIKey is IEAGVOQZWIITEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7(13)4-10-5-11-12(15-6-14-11)9(3)8(10)2/h5,7H,4,6,13H2,1-3H3.
What are the key properties of 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine?
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine has a molecular weight of 207.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-amine is sourced from PubChem (CID 117296424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).