N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine

C25H27NO — CID 138551050

IUPACN,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
SMILESc1ccc(CN(CC[C@@H]2OCCc3ccccc32)Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO/c1-3-9-21(10-4-1)19-26(20-22-11-5-2-6-12-22)17-15-25-24-14-8-7-13-23(24)16-18-27-25/h1-14,25H,15-20H2/t25-/m0/s1
InChIKeyIZJJAVJNDKPDAZ-VWLOTQADSA-N
MW357.50 g/mol
LogP5.39
Rot. Bonds7

About N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine

N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine (PubChem CID 138551050) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
PubChem CID138551050
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC NameN,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine
SMILESc1ccc(CN(CC[C@@H]2OCCc3ccccc32)Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO/c1-3-9-21(10-4-1)19-26(20-22-11-5-2-6-12-22)17-15-25-24-14-8-7-13-23(24)16-18-27-25/h1-14,25H,15-20H2/t25-/m0/s1
InChIKeyIZJJAVJNDKPDAZ-VWLOTQADSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
CID 23210055
N-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-N-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 23210070
N-(benzylsulfamoyl)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 95722846
6-(3,4-dihydro-1H-isochromen-1-yl)-2-methylhexan-3-ol
CID 64514645
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
The IUPAC name of N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine (CID 138551050) is N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine is c1ccc(CN(CC[C@@H]2OCCc3ccccc32)Cc2ccccc2)cc1.
What is the InChIKey of N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
The InChIKey is IZJJAVJNDKPDAZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27NO/c1-3-9-21(10-4-1)19-26(20-22-11-5-2-6-12-22)17-15-25-24-14-8-7-13-23(24)16-18-27-25/h1-14,25H,15-20H2/t25-/m0/s1.
What are the key properties of N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine?
N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine has a molecular weight of 357.50 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethanamine is sourced from PubChem (CID 138551050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).