[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine

C14H21NO4S — CID 106496038

IUPAC[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C14H21NO4S/c1-18-14-5-4-11(8-15)7-12(14)9-20(16,17)10-13-3-2-6-19-13/h4-5,7,13H,2-3,6,8-10,15H2,1H3
InChIKeyKLDWHKSKEVNOEL-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.25
Rot. Bonds6

About [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine

[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine (PubChem CID 106496038) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine
PubChem CID106496038
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine
SMILESCOc1ccc(CN)cc1CS(=O)(=O)CC1CCCO1
InChIInChI=1S/C14H21NO4S/c1-18-14-5-4-11(8-15)7-12(14)9-20(16,17)10-13-3-2-6-19-13/h4-5,7,13H,2-3,6,8-10,15H2,1H3
InChIKeyKLDWHKSKEVNOEL-UHFFFAOYSA-N
XLogP1.25
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(cyclohexylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64673615
[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64646753
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
3-methoxy-6-(oxan-2-ylmethylsulfonylmethyl)pyridazine
CID 167911690
methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
CID 106493670
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
5-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfonylmethyl]-1,2,4-oxadiazole
CID 97063724
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 115559132
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
[3-[(2-ethylcyclohexyl)oxymethyl]-4-methoxyphenyl]methanamine
CID 62017257
4-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106494893
2-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 110673780

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine (CID 106496038) is [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine is COc1ccc(CN)cc1CS(=O)(=O)CC1CCCO1.
What is the InChIKey of [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine?
The InChIKey is KLDWHKSKEVNOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-14-5-4-11(8-15)7-12(14)9-20(16,17)10-13-3-2-6-19-13/h4-5,7,13H,2-3,6,8-10,15H2,1H3.
What are the key properties of [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine?
[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine has a molecular weight of 299.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 106496038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).