N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

C13H21NOS — CID 66347926

IUPACN-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C13H21NOS/c1-13(2,3)14-9-11-6-5-7-12(8-11)16-10-15-4/h5-8,14H,9-10H2,1-4H3
InChIKeyBTWFRLYUWFQVBR-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.27
Rot. Bonds5

About N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 66347926) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID66347926
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C13H21NOS/c1-13(2,3)14-9-11-6-5-7-12(8-11)16-10-15-4/h5-8,14H,9-10H2,1-4H3
InChIKeyBTWFRLYUWFQVBR-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-(1-methoxypropan-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66346745
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139
2-methyl-N-[[3-[(3-methyl-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 115982471

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 66347926) is N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is COCSc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is BTWFRLYUWFQVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,3)14-9-11-6-5-7-12(8-11)16-10-15-4/h5-8,14H,9-10H2,1-4H3.
What are the key properties of N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66347926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).