N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol

C28H41NO3 — CID 142380327

IUPACN-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol
SMILESCCc1ccc(N(CC(C)C)c2ccc3c(c2)C(C)CC(C2CCOCC2)O3)cc1.CO
InChIInChI=1S/C27H37NO2.CH4O/c1-5-21-6-8-23(9-7-21)28(18-19(2)3)24-10-11-26-25(17-24)20(4)16-27(30-26)22-12-14-29-15-13-22;1-2/h6-11,17,19-20,22,27H,5,12-16,18H2,1-4H3;2H,1H3
InChIKeyGESQIIOXOBOBAD-UHFFFAOYSA-N
MW439.64 g/mol
LogP6.33
Rot. Bonds6

About N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol

N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol (PubChem CID 142380327) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol
PubChem CID142380327
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC NameN-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol
SMILESCCc1ccc(N(CC(C)C)c2ccc3c(c2)C(C)CC(C2CCOCC2)O3)cc1.CO
InChIInChI=1S/C27H37NO2.CH4O/c1-5-21-6-8-23(9-7-21)28(18-19(2)3)24-10-11-26-25(17-24)20(4)16-27(30-26)22-12-14-29-15-13-22;1-2/h6-11,17,19-20,22,27H,5,12-16,18H2,1-4H3;2H,1H3
InChIKeyGESQIIOXOBOBAD-UHFFFAOYSA-N
XLogP6.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol?
The IUPAC name of N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol (CID 142380327) is N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol.
What is the SMILES notation for N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol?
The canonical SMILES for N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol is CCc1ccc(N(CC(C)C)c2ccc3c(c2)C(C)CC(C2CCOCC2)O3)cc1.CO.
What is the InChIKey of N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol?
The InChIKey is GESQIIOXOBOBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2.CH4O/c1-5-21-6-8-23(9-7-21)28(18-19(2)3)24-10-11-26-25(17-24)20(4)16-27(30-26)22-12-14-29-15-13-22;1-2/h6-11,17,19-20,22,27H,5,12-16,18H2,1-4H3;2H,1H3.
What are the key properties of N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol?
N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol has a molecular weight of 439.64 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol is sourced from PubChem (CID 142380327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).