1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one

C15H19NO2 — CID 116589822

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)CC1OCCc2ccccc21
InChIInChI=1S/C15H19NO2/c1-2-8-16-11-13(17)10-15-14-6-4-3-5-12(14)7-9-18-15/h2-6,15-16H,1,7-11H2
InChIKeyZXZNHHKRYJKRCX-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.04
Rot. Bonds6

About 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one

1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589822) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589822
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)CC1OCCc2ccccc21
InChIInChI=1S/C15H19NO2/c1-2-8-16-11-13(17)10-15-14-6-4-3-5-12(14)7-9-18-15/h2-6,15-16H,1,7-11H2
InChIKeyZXZNHHKRYJKRCX-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-one
CID 114984047
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
1-(3,4-dihydro-1H-isochromen-1-yl)-3-morpholin-2-ylpropan-2-one
CID 116586320
1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
CID 114984029
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119458979

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one (CID 116589822) is 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)CC1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is ZXZNHHKRYJKRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-8-16-11-13(17)10-15-14-6-4-3-5-12(14)7-9-18-15/h2-6,15-16H,1,7-11H2.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one?
1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 245.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).