N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine

C17H27NO — CID 107148861

IUPACN-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCCCCC(CC)CNC1COCc2ccccc21
InChIInChI=1S/C17H27NO/c1-3-5-8-14(4-2)11-18-17-13-19-12-15-9-6-7-10-16(15)17/h6-7,9-10,14,17-18H,3-5,8,11-13H2,1-2H3
InChIKeyZDUBBHYHYHQDEY-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.06
Rot. Bonds7

About N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine

N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107148861) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107148861
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCCCCC(CC)CNC1COCc2ccccc21
InChIInChI=1S/C17H27NO/c1-3-5-8-14(4-2)11-18-17-13-19-12-15-9-6-7-10-16(15)17/h6-7,9-10,14,17-18H,3-5,8,11-13H2,1-2H3
InChIKeyZDUBBHYHYHQDEY-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107148861) is N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine is CCCCC(CC)CNC1COCc2ccccc21.
What is the InChIKey of N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is ZDUBBHYHYHQDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-5-8-14(4-2)11-18-17-13-19-12-15-9-6-7-10-16(15)17/h6-7,9-10,14,17-18H,3-5,8,11-13H2,1-2H3.
What are the key properties of N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 261.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107148861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).