N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

C18H21NOS — CID 43783332

IUPACN-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCOc1cccc(NC2CSCc3ccccc32)c1
InChIInChI=1S/C18H21NOS/c1-2-10-20-16-8-5-7-15(11-16)19-18-13-21-12-14-6-3-4-9-17(14)18/h3-9,11,18-19H,2,10,12-13H2,1H3
InChIKeyDQNDYCMLEQVWGJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.88
Rot. Bonds5

About N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43783332) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43783332
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCOc1cccc(NC2CSCc3ccccc32)c1
InChIInChI=1S/C18H21NOS/c1-2-10-20-16-8-5-7-15(11-16)19-18-13-21-12-14-6-3-4-9-17(14)18/h3-9,11,18-19H,2,10,12-13H2,1H3
InChIKeyDQNDYCMLEQVWGJ-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine 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-propoxyphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43693706
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
1-(3-propoxyanilino)-2,3-dihydro-1H-inden-5-ol
CID 107682035
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
N-(3-phenylcyclobutyl)-3-propoxyaniline
CID 43693771
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-1-propylpyridin-2-one
CID 60943051
N-phenyl-3-propoxyaniline
CID 71334741
N-(2,3-dimethylcyclohexyl)-3-propoxyaniline
CID 64761419
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867

Frequently Asked Questions

What is the IUPAC name of N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43783332) is N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is CCCOc1cccc(NC2CSCc3ccccc32)c1.
What is the InChIKey of N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is DQNDYCMLEQVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-10-20-16-8-5-7-15(11-16)19-18-13-21-12-14-6-3-4-9-17(14)18/h3-9,11,18-19H,2,10,12-13H2,1H3.
What are the key properties of N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 299.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43783332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).