N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine

C14H21NO3S — CID 103603314

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
SMILESCOc1cc(OC)c(OC)cc1CNC1CCSC1
InChIInChI=1S/C14H21NO3S/c1-16-12-7-14(18-3)13(17-2)6-10(12)8-15-11-4-5-19-9-11/h6-7,11,15H,4-5,8-9H2,1-3H3
InChIKeyYBQHRRWPIOFHDV-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.31
Rot. Bonds6

About N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine

N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine (PubChem CID 103603314) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
PubChem CID103603314
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
SMILESCOc1cc(OC)c(OC)cc1CNC1CCSC1
InChIInChI=1S/C14H21NO3S/c1-16-12-7-14(18-3)13(17-2)6-10(12)8-15-11-4-5-19-9-11/h6-7,11,15H,4-5,8-9H2,1-3H3
InChIKeyYBQHRRWPIOFHDV-UHFFFAOYSA-N
XLogP2.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676162
2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
CID 113260995
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
N-[(3-ethoxy-2-methoxyphenyl)methyl]thiolan-3-amine
CID 103701615
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
CID 103701631
N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
CID 115897442
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
1,1-dicyclopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 28660596

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine (CID 103603314) is N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine is COc1cc(OC)c(OC)cc1CNC1CCSC1.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine?
The InChIKey is YBQHRRWPIOFHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-16-12-7-14(18-3)13(17-2)6-10(12)8-15-11-4-5-19-9-11/h6-7,11,15H,4-5,8-9H2,1-3H3.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine?
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine has a molecular weight of 283.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 103603314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).