1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine

C14H19NO — CID 105163207

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)C1OCCc2ccccc21
InChIInChI=1S/C14H19NO/c1-10(2)9-13(15)14-12-6-4-3-5-11(12)7-8-16-14/h3-6,9,13-14H,7-8,15H2,1-2H3
InChIKeyGZVRWYFMMFIBNF-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.59
Rot. Bonds2

About 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine (PubChem CID 105163207) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine
PubChem CID105163207
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)C1OCCc2ccccc21
InChIInChI=1S/C14H19NO/c1-10(2)9-13(15)14-12-6-4-3-5-11(12)7-8-16-14/h3-6,9,13-14H,7-8,15H2,1-2H3
InChIKeyGZVRWYFMMFIBNF-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
3,4-dihydro-1H-isochromen-1-yl-(2,4,5-trimethylphenyl)methanamine
CID 105154979
1-(3,4-dihydro-1H-isochromen-1-yl)-4,4-dimethylpentan-1-amine
CID 105139926
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 107515266
2-cyclohexyl-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105135467
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine
CID 105090457
1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
CID 105125796
1-(2,3-dihydro-1H-inden-2-yl)-3-methylbut-2-en-1-amine
CID 79177968
3,4-dihydro-1H-isochromen-1-yl(phenyl)methanol
CID 15526486
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine (CID 105163207) is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine?
The InChIKey is GZVRWYFMMFIBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10(2)9-13(15)14-12-6-4-3-5-11(12)7-8-16-14/h3-6,9,13-14H,7-8,15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine has a molecular weight of 217.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 105163207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).