8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C16H25NOS — CID 105356884

IUPAC8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2cccc(OC)c2CSC1C(C)C
InChIInChI=1S/C16H25NOS/c1-5-9-17-15-12-7-6-8-14(18-4)13(12)10-19-16(15)11(2)3/h6-8,11,15-17H,5,9-10H2,1-4H3
InChIKeyJXNDQOOMOPWTBS-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.01
Rot. Bonds5

About 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356884) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356884
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2cccc(OC)c2CSC1C(C)C
InChIInChI=1S/C16H25NOS/c1-5-9-17-15-12-7-6-8-14(18-4)13(12)10-19-16(15)11(2)3/h6-8,11,15-17H,5,9-10H2,1-4H3
InChIKeyJXNDQOOMOPWTBS-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
8-methoxy-N-methyl-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356806
N-ethyl-8-fluoro-7-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356862
8-methoxy-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
CID 82887047
6-fluoro-8-methyl-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356875
8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886388
8-methoxy-3-methyl-3,4-dihydro-1H-isothiochromen-4-ol
CID 82886324
8-bromo-3-ethyl-5-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356740
6-chloro-7-fluoro-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 107898706
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
CID 82887429
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356884) is 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2cccc(OC)c2CSC1C(C)C.
What is the InChIKey of 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is JXNDQOOMOPWTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-5-9-17-15-12-7-6-8-14(18-4)13(12)10-19-16(15)11(2)3/h6-8,11,15-17H,5,9-10H2,1-4H3.
What are the key properties of 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 279.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).