(E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine

C12H15NO — CID 117281509

IUPAC(E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine
SMILESNC/C=C/c1ccc2c(c1)COCC2
InChIInChI=1S/C12H15NO/c13-6-1-2-10-3-4-11-5-7-14-9-12(11)8-10/h1-4,8H,5-7,9,13H2/b2-1+
InChIKeyBWHKCSWVYMFWIJ-OWOJBTEDSA-N
MW189.26 g/mol
LogP1.73
Rot. Bonds2

About (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine

(E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine (PubChem CID 117281509) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine
PubChem CID117281509
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine
SMILESNC/C=C/c1ccc2c(c1)COCC2
InChIInChI=1S/C12H15NO/c13-6-1-2-10-3-4-11-5-7-14-9-12(11)8-10/h1-4,8H,5-7,9,13H2/b2-1+
InChIKeyBWHKCSWVYMFWIJ-OWOJBTEDSA-N
XLogP1.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine (CID 117281509) is (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine is NC/C=C/c1ccc2c(c1)COCC2.
What is the InChIKey of (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine?
The InChIKey is BWHKCSWVYMFWIJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H15NO/c13-6-1-2-10-3-4-11-5-7-14-9-12(11)8-10/h1-4,8H,5-7,9,13H2/b2-1+.
What are the key properties of (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine?
(E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine has a molecular weight of 189.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-1H-isochromen-7-yl)prop-2-en-1-amine is sourced from PubChem (CID 117281509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).