N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine

C16H25NO3S — CID 75497142

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine
SMILESCCC(NCC1CCCS1(=O)=O)c1cc(C)ccc1OC
InChIInChI=1S/C16H25NO3S/c1-4-15(14-10-12(2)7-8-16(14)20-3)17-11-13-6-5-9-21(13,18)19/h7-8,10,13,15,17H,4-6,9,11H2,1-3H3
InChIKeyPOBNOSXWKDHUQM-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.62
Rot. Bonds6

About N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine (PubChem CID 75497142) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine
PubChem CID75497142
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine
SMILESCCC(NCC1CCCS1(=O)=O)c1cc(C)ccc1OC
InChIInChI=1S/C16H25NO3S/c1-4-15(14-10-12(2)7-8-16(14)20-3)17-11-13-6-5-9-21(13,18)19/h7-8,10,13,15,17H,4-6,9,11H2,1-3H3
InChIKeyPOBNOSXWKDHUQM-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Methoxyphenyl)-1,3-thiazolidine
CID 218556
2-[(2-methoxyphenyl)methylamino]-N-octylethanesulfonamide
CID 45479979
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CID 44602031
N-octyl-2-(p-anisylamino)ethanesulfonamide
CID 45479972
2-benzylsulfonyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 977364
2-(2-Methoxyphenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 664712
N-cyclohexyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479971
N-cyclopentyl-2-[(4-methoxyphenyl)methylamino]ethanesulfonamide
CID 44602027
N-[(2-methoxyphenyl)methyl]-2-(2-phenylethylamino)ethanesulfonamide
CID 45479965
2-(cyclohexylamino)-N-[(2-methoxyphenyl)methyl]ethanesulfonamide
CID 45479975
N-[(4-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide
CID 45479978
N-[(2-methoxyphenyl)methyl]-2-(octylamino)ethanesulfonamide
CID 45479986

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine (CID 75497142) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine is CCC(NCC1CCCS1(=O)=O)c1cc(C)ccc1OC.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine?
The InChIKey is POBNOSXWKDHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-15(14-10-12(2)7-8-16(14)20-3)17-11-13-6-5-9-21(13,18)19/h7-8,10,13,15,17H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine has a molecular weight of 311.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(2-methoxy-5-methylphenyl)propan-1-amine is sourced from PubChem (CID 75497142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).