4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine

C13H21NO2S — CID 115794021

IUPAC4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
SMILESCC(C)(C(N)CCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-13(2,17(3,15)16)12(14)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1-3H3
InChIKeyRZMPRJFPVXDACF-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.77
Rot. Bonds5

About 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine

4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine (PubChem CID 115794021) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine.

Molecular Properties

Compound Name4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
PubChem CID115794021
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
SMILESCC(C)(C(N)CCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H21NO2S/c1-13(2,17(3,15)16)12(14)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1-3H3
InChIKeyRZMPRJFPVXDACF-UHFFFAOYSA-N
XLogP1.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylsulfonyl-4-phenylbutan-2-amine
CID 115601043
2-methyl-2-methylsulfonyl-6-phenylhexan-3-ol
CID 115791112
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
N-(2-methyl-2-methylsulfonylpropyl)-4-phenylbutan-2-amine
CID 79551723
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine
CID 115864525
(2S)-4-phenylbutan-2-amine
CID 6994564
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
1,1,1,2,2-pentafluoro-5-phenylpentan-3-amine
CID 175153498
4-(4-fluorophenyl)-4-methyl-1-phenylpentan-3-amine
CID 64768756
1-(benzenesulfonyl)-3-phenylpropan-1-amine;hydrobromide
CID 19070477
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673
1-[(2-methylpropan-2-yl)oxy]-4-phenylbutan-2-amine
CID 105094062

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine?
The IUPAC name of 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine (CID 115794021) is 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine.
What is the SMILES notation for 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine?
The canonical SMILES for 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine is CC(C)(C(N)CCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine?
The InChIKey is RZMPRJFPVXDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,17(3,15)16)12(14)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10,14H2,1-3H3.
What are the key properties of 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine?
4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine has a molecular weight of 255.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine is sourced from PubChem (CID 115794021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).