7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine

C12H16BrNO — CID 170901287

IUPAC7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine
SMILESCNC1COC(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C12H16BrNO/c1-12(2)10-6-8(13)4-5-9(10)11(14-3)7-15-12/h4-6,11,14H,7H2,1-3H3
InChIKeyADRVYSCGMVZKAP-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.97
Rot. Bonds1

About 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine

7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine (PubChem CID 170901287) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine.

Molecular Properties

Compound Name7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine
PubChem CID170901287
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine
SMILESCNC1COC(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C12H16BrNO/c1-12(2)10-6-8(13)4-5-9(10)11(14-3)7-15-12/h4-6,11,14H,7H2,1-3H3
InChIKeyADRVYSCGMVZKAP-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine?
The IUPAC name of 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine (CID 170901287) is 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine.
What is the SMILES notation for 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine?
The canonical SMILES for 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine is CNC1COC(C)(C)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine?
The InChIKey is ADRVYSCGMVZKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-12(2)10-6-8(13)4-5-9(10)11(14-3)7-15-12/h4-6,11,14H,7H2,1-3H3.
What are the key properties of 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine?
7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine has a molecular weight of 270.17 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N,1,1-trimethyl-3,4-dihydroisochromen-4-amine is sourced from PubChem (CID 170901287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).