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

C18H21NS — CID 43767150

IUPACN-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc(CCCNC2CSCc3ccccc32)cc1
InChIInChI=1S/C18H21NS/c1-2-7-15(8-3-1)9-6-12-19-18-14-20-13-16-10-4-5-11-17(16)18/h1-5,7-8,10-11,18-19H,6,9,12-14H2
InChIKeyAVFRFACNXQMPLI-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.20
Rot. Bonds5

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

N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43767150) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43767150
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC NameN-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc(CCCNC2CSCc3ccccc32)cc1
InChIInChI=1S/C18H21NS/c1-2-7-15(8-3-1)9-6-12-19-18-14-20-13-16-10-4-5-11-17(16)18/h1-5,7-8,10-11,18-19H,6,9,12-14H2
InChIKeyAVFRFACNXQMPLI-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 115715459
N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43769539
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520
N-(4-phenylbutyl)-1,2,3,4-tetrahydronaphthalen-1-amine;dihydrochloride
CID 19773300
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115717310
N'-cyclopropyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)-N'-ethylethane-1,2-diamine
CID 103780499
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43767150) is N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine is c1ccc(CCCNC2CSCc3ccccc32)cc1.
What is the InChIKey of N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is AVFRFACNXQMPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-2-7-15(8-3-1)9-6-12-19-18-14-20-13-16-10-4-5-11-17(16)18/h1-5,7-8,10-11,18-19H,6,9,12-14H2.
What are the key properties of N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 283.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43767150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).