2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine

C13H21NOS — CID 115682820

IUPAC2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
SMILESCS(=O)c1ccc(CNCC(C)(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-13(2,3)10-14-9-11-5-7-12(8-6-11)16(4)15/h5-8,14H,9-10H2,1-4H3
InChIKeyCDXVIPLOMRTJOB-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.56
Rot. Bonds4

About 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine

2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine (PubChem CID 115682820) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
PubChem CID115682820
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
SMILESCS(=O)c1ccc(CNCC(C)(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-13(2,3)10-14-9-11-5-7-12(8-6-11)16(4)15/h5-8,14H,9-10H2,1-4H3
InChIKeyCDXVIPLOMRTJOB-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline
CID 97236643
N-[(4-methylsulfinylphenyl)methyl]formamide
CID 144669609
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
N-[(4-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 14599999
2-methyl-N-[(4-methylsulfinylphenyl)methyl]pentan-2-amine
CID 71922652
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 61166216
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
3-methoxy-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine
CID 115685471
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
CID 68711509
2-[4-[(2,2-dimethylpropylamino)methyl]phenoxy]acetamide
CID 61166013
N-[(4-methylsulfinylphenyl)methyl]but-3-en-2-amine
CID 115691100

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
The IUPAC name of 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine (CID 115682820) is 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine is CS(=O)c1ccc(CNCC(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
The InChIKey is CDXVIPLOMRTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,3)10-14-9-11-5-7-12(8-6-11)16(4)15/h5-8,14H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine?
2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(4-methylsulfinylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115682820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).