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

C18H21NO — CID 107149520

IUPACN-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1cccc([C@H](C)NC2COCc3ccccc32)c1
InChIInChI=1S/C18H21NO/c1-13-6-5-8-15(10-13)14(2)19-18-12-20-11-16-7-3-4-9-17(16)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18?/m0/s1
InChIKeyHJKYMKWIDGCSLV-PIVQAISJSA-N
MW267.37 g/mol
LogP3.92
Rot. Bonds3

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

N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149520) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149520
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC NameN-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1cccc([C@H](C)NC2COCc3ccccc32)c1
InChIInChI=1S/C18H21NO/c1-13-6-5-8-15(10-13)14(2)19-18-12-20-11-16-7-3-4-9-17(16)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18?/m0/s1
InChIKeyHJKYMKWIDGCSLV-PIVQAISJSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-[1-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 43768440
N-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149018
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149518
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
3-[[(1S)-1-(3-methylphenyl)ethyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 81364279
N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149078
N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148719
N-(2-methoxy-5-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148789
N-[(1S)-1-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 78956142
3-(3-methylphenyl)-N-[(1R)-1-(3-methylphenyl)ethyl]cyclobutan-1-amine
CID 81369233

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine (CID 107149520) is N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine is Cc1cccc([C@H](C)NC2COCc3ccccc32)c1.
What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is HJKYMKWIDGCSLV-PIVQAISJSA-N. The full InChI is InChI=1S/C18H21NO/c1-13-6-5-8-15(10-13)14(2)19-18-12-20-11-16-7-3-4-9-17(16)18/h3-10,14,18-19H,11-12H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 267.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).