1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine

C14H21NO3S — CID 81039723

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
SMILESCOCc1cccc(CNCC2CCCS2(=O)=O)c1
InChIInChI=1S/C14H21NO3S/c1-18-11-13-5-2-4-12(8-13)9-15-10-14-6-3-7-19(14,16)17/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3
InChIKeyAZHZCKYLNKCJDZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.50
Rot. Bonds6

About 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine (PubChem CID 81039723) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
PubChem CID81039723
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine
SMILESCOCc1cccc(CNCC2CCCS2(=O)=O)c1
InChIInChI=1S/C14H21NO3S/c1-18-11-13-5-2-4-12(8-13)9-15-10-14-6-3-7-19(14,16)17/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3
InChIKeyAZHZCKYLNKCJDZ-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine with MolForge

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
3-[[[3-(methoxymethyl)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 103270675
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
CID 81039312
N-[[3-(methoxymethyl)phenyl]methyl]cyclooctanamine
CID 54896500
N-[[3-(methoxymethyl)phenyl]methyl]cyclohexanamine
CID 54896835
N-[[3-(methoxymethyl)phenyl]methyl]-2,6-dimethylcyclohexan-1-amine
CID 54896550
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine (CID 81039723) is 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine is COCc1cccc(CNCC2CCCS2(=O)=O)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine?
The InChIKey is AZHZCKYLNKCJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-18-11-13-5-2-4-12(8-13)9-15-10-14-6-3-7-19(14,16)17/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine has a molecular weight of 283.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 81039723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).