N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine

C26H35NO2S — CID 122658381

IUPACN-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
SMILESCSC(C)CCNC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1
InChIInChI=1S/C26H35NO2S/c1-19(30-2)16-17-27-22-9-11-23(12-10-22)28-24-13-15-26-21(18-24)8-14-25(29-26)20-6-4-3-5-7-20/h3-7,13,15,18-19,22-23,25,27H,8-12,14,16-17H2,1-2H3
InChIKeyJAUKLARRKZCGOH-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.17
Rot. Bonds8

About N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine

N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine (PubChem CID 122658381) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
PubChem CID122658381
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC NameN-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
SMILESCSC(C)CCNC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1
InChIInChI=1S/C26H35NO2S/c1-19(30-2)16-17-27-22-9-11-23(12-10-22)28-24-13-15-26-21(18-24)8-14-25(29-26)20-6-4-3-5-7-20/h3-7,13,15,18-19,22-23,25,27H,8-12,14,16-17H2,1-2H3
InChIKeyJAUKLARRKZCGOH-UHFFFAOYSA-N
XLogP6.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine with MolForge

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Related Compounds

N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
CID 122658448
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
CID 122658285
4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine
CID 122658425
N-[[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]methyl]acetamide
CID 122658487
3-methoxy-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]propanamide
CID 142771428
1-methyl-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]azepane
CID 70597681
(2S)-2-amino-3-hydroxy-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]propanamide
CID 122658193
1-(2-methylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
CID 142771464
4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(3-methoxypropyl)cyclohexan-1-amine
CID 122658257
2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]acetamide
CID 122658253
N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide
CID 142771430
N-cyclopentyl-4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexan-1-amine
CID 122658252

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The IUPAC name of N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine (CID 122658381) is N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine.
What is the SMILES notation for N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The canonical SMILES for N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine is CSC(C)CCNC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1.
What is the InChIKey of N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The InChIKey is JAUKLARRKZCGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-19(30-2)16-17-27-22-9-11-23(12-10-22)28-24-13-15-26-21(18-24)8-14-25(29-26)20-6-4-3-5-7-20/h3-7,13,15,18-19,22-23,25,27H,8-12,14,16-17H2,1-2H3.
What are the key properties of N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine has a molecular weight of 425.64 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylbutyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine is sourced from PubChem (CID 122658381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).