N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

C18H21NOS — CID 81389708

IUPACN-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccccc1[C@@H](C)NC1CSCc2ccccc21
InChIInChI=1S/C18H21NOS/c1-13(15-8-5-6-10-18(15)20-2)19-17-12-21-11-14-7-3-4-9-16(14)17/h3-10,13,17,19H,11-12H2,1-2H3/t13-,17?/m1/s1
InChIKeyIUFSBPKFJBSVHQ-FWJOYPJLSA-N
MW299.44 g/mol
LogP4.33
Rot. Bonds4

About N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine

N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 81389708) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID81389708
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCOc1ccccc1[C@@H](C)NC1CSCc2ccccc21
InChIInChI=1S/C18H21NOS/c1-13(15-8-5-6-10-18(15)20-2)19-17-12-21-11-14-7-3-4-9-16(14)17/h3-10,13,17,19H,11-12H2,1-2H3/t13-,17?/m1/s1
InChIKeyIUFSBPKFJBSVHQ-FWJOYPJLSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81374417
N-[1-(4-chlorophenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43766950
N-[(1R)-1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81349255
N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 60944766
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43792526
N-(1-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62841161
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
N-[1-(4-methylsulfanylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783245
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
CID 61247148

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine (CID 81389708) is N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is COc1ccccc1[C@@H](C)NC1CSCc2ccccc21.
What is the InChIKey of N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is IUFSBPKFJBSVHQ-FWJOYPJLSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(15-8-5-6-10-18(15)20-2)19-17-12-21-11-14-7-3-4-9-16(14)17/h3-10,13,17,19H,11-12H2,1-2H3/t13-,17?/m1/s1.
What are the key properties of N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine?
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 299.44 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 81389708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).