9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H25NO2S — CID 115894422

IUPAC9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCCC(C)S(C)=O
InChIInChI=1S/C16H25NO2S/c1-12-6-4-7-14-15(8-5-11-19-16(12)14)17-10-9-13(2)20(3)18/h4,6-7,13,15,17H,5,8-11H2,1-3H3
InChIKeyLIDUFOFKCVDHAJ-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.96
Rot. Bonds5

About 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 115894422) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID115894422
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCCC(C)S(C)=O
InChIInChI=1S/C16H25NO2S/c1-12-6-4-7-14-15(8-5-11-19-16(12)14)17-10-9-13(2)20(3)18/h4,6-7,13,15,17H,5,8-11H2,1-3H3
InChIKeyLIDUFOFKCVDHAJ-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
9-methyl-N-(1-methylsulfinylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104537553
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-(2-methylpropyl)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 115920147
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
9-methyl-N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775765

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 115894422) is 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NCCC(C)S(C)=O.
What is the InChIKey of 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is LIDUFOFKCVDHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-6-4-7-14-15(8-5-11-19-16(12)14)17-10-9-13(2)20(3)18/h4,6-7,13,15,17H,5,8-11H2,1-3H3.
What are the key properties of 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 295.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 115894422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).