N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H23NS — CID 115718050

IUPACN-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC(CC)CNC1CSCc2ccccc21
InChIInChI=1S/C15H23NS/c1-3-12(4-2)9-16-15-11-17-10-13-7-5-6-8-14(13)15/h5-8,12,15-16H,3-4,9-11H2,1-2H3
InChIKeySRDYOVAUMPLIKX-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.00
Rot. Bonds5

About N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 115718050) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID115718050
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC(CC)CNC1CSCc2ccccc21
InChIInChI=1S/C15H23NS/c1-3-12(4-2)9-16-15-11-17-10-13-7-5-6-8-14(13)15/h5-8,12,15-16H,3-4,9-11H2,1-2H3
InChIKeySRDYOVAUMPLIKX-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43769959
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N-butan-2-yl-3-(3,4-dihydro-1H-isothiochromen-4-ylamino)propanamide
CID 61022207
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504
N-(2-bromoprop-2-enyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115717310
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
N'-cyclopropyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)-N'-ethylethane-1,2-diamine
CID 103780499
N-(3-methylcyclobutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115892439
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 115718050) is N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine is CCC(CC)CNC1CSCc2ccccc21.
What is the InChIKey of N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is SRDYOVAUMPLIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-3-12(4-2)9-16-15-11-17-10-13-7-5-6-8-14(13)15/h5-8,12,15-16H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 249.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 115718050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).