3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine

C13H21NOS — CID 117032776

IUPAC3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
SMILESCOc1ccc(SCC(C)(C)CN)cc1C
InChIInChI=1S/C13H21NOS/c1-10-7-11(5-6-12(10)15-4)16-9-13(2,3)8-14/h5-7H,8-9,14H2,1-4H3
InChIKeyNDLDTLWJIBCVFN-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.08
Rot. Bonds5

About 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine

3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine (PubChem CID 117032776) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
PubChem CID117032776
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
SMILESCOc1ccc(SCC(C)(C)CN)cc1C
InChIInChI=1S/C13H21NOS/c1-10-7-11(5-6-12(10)15-4)16-9-13(2,3)8-14/h5-7H,8-9,14H2,1-4H3
InChIKeyNDLDTLWJIBCVFN-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethylpropylsulfanyl)-1-methoxy-2-methylbenzene
CID 170743959
1-(4-methoxy-3-methylphenyl)-N,N,3,3-tetramethylbutane-1,4-diamine
CID 116905729
(4-methoxy-3-methylphenyl)sulfanylhydrazine
CID 117036006
2-(4-methoxy-3-methylphenyl)sulfanyl-N-methylethanamine
CID 117032557
1-methoxy-2-methyl-4-(methyldisulfanyl)benzene
CID 58500296
2-(4-methoxy-3-methylphenyl)sulfanyl-N,3-dimethylbutan-1-amine
CID 117035507
1-(4-methoxy-3-methylphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116948987
2-N-(4-methoxy-3-methylphenyl)-2-methylpropane-1,2-diamine
CID 115131601
ethyl (4-methoxy-3-methylphenyl)sulfanylformate
CID 117035892
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482
2-(aminomethyl)-1-(4-methoxy-3-methylphenyl)-2-methylbutan-1-ol
CID 79137885
S-(4-methoxy-3-methylphenyl) methanethioate
CID 117033657

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine (CID 117032776) is 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine is COc1ccc(SCC(C)(C)CN)cc1C.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine?
The InChIKey is NDLDTLWJIBCVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-7-11(5-6-12(10)15-4)16-9-13(2,3)8-14/h5-7H,8-9,14H2,1-4H3.
What are the key properties of 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine?
3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 117032776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).