N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine

C18H21NO2 — CID 107149518

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCOc1ccc([C@H](C)NC2COCc3ccccc32)cc1
InChIInChI=1S/C18H21NO2/c1-13(14-7-9-16(20-2)10-8-14)19-18-12-21-11-15-5-3-4-6-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3/t13-,18?/m0/s1
InChIKeyRRAZSSFRUBITBY-FVRDMJKUSA-N
MW283.37 g/mol
LogP3.62
Rot. Bonds4

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine

N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149518) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149518
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCOc1ccc([C@H](C)NC2COCc3ccccc32)cc1
InChIInChI=1S/C18H21NO2/c1-13(14-7-9-16(20-2)10-8-14)19-18-12-21-11-15-5-3-4-6-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3/t13-,18?/m0/s1
InChIKeyRRAZSSFRUBITBY-FVRDMJKUSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149520
N-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149018
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148988
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149523
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81367470
N-(3-methoxy-2-methylpropyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149306
N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149078
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 81367851
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102774037
N-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 78956142
(4R)-6-methoxy-N-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223009

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine (CID 107149518) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine is COc1ccc([C@H](C)NC2COCc3ccccc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is RRAZSSFRUBITBY-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(14-7-9-16(20-2)10-8-14)19-18-12-21-11-15-5-3-4-6-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 283.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).