1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine

C18H27NOS — CID 106601595

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(C1CC(C)CC(C)C1)C1CSc2ccccc2O1
InChIInChI=1S/C18H27NOS/c1-12-8-13(2)10-14(9-12)18(19-3)16-11-21-17-7-5-4-6-15(17)20-16/h4-7,12-14,16,18-19H,8-11H2,1-3H3
InChIKeyZFSBLUKJXGKLNX-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.20
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine (PubChem CID 106601595) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
PubChem CID106601595
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(C1CC(C)CC(C)C1)C1CSc2ccccc2O1
InChIInChI=1S/C18H27NOS/c1-12-8-13(2)10-14(9-12)18(19-3)16-11-21-17-7-5-4-6-15(17)20-16/h4-7,12-14,16,18-19H,8-11H2,1-3H3
InChIKeyZFSBLUKJXGKLNX-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
CID 106601563
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
1-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylmethanamine
CID 106601524
N-[cyclopentyl(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]propan-1-amine
CID 106601791
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 106601463
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,4-dimethylpent-4-en-1-amine
CID 106601538
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 106601546
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-methylbut-2-enyl]hydrazine
CID 106602260
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 106601570

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine (CID 106601595) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine is CNC(C1CC(C)CC(C)C1)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine?
The InChIKey is ZFSBLUKJXGKLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-12-8-13(2)10-14(9-12)18(19-3)16-11-21-17-7-5-4-6-15(17)20-16/h4-7,12-14,16,18-19H,8-11H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine has a molecular weight of 305.49 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 106601595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).