4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine

C13H21NO2S — CID 64704393

IUPAC4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine
SMILESCc1ccccc1CS(=O)(=O)C(C)CC(C)N
InChIInChI=1S/C13H21NO2S/c1-10-6-4-5-7-13(10)9-17(15,16)12(3)8-11(2)14/h4-7,11-12H,8-9,14H2,1-3H3
InChIKeyNREBBKLKUAKKQH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.04
Rot. Bonds5

About 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine

4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine (PubChem CID 64704393) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine
PubChem CID64704393
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine
SMILESCc1ccccc1CS(=O)(=O)C(C)CC(C)N
InChIInChI=1S/C13H21NO2S/c1-10-6-4-5-7-13(10)9-17(15,16)12(3)8-11(2)14/h4-7,11-12H,8-9,14H2,1-3H3
InChIKeyNREBBKLKUAKKQH-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)methanesulfonamide;hydrochloride
CID 70129297
1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194
4-N-methyl-4-N-[(2-methylphenyl)methyl]pentane-2,4-diamine
CID 64706789
1-ethyl-2-methylbenzene;sulfamide
CID 67800161
N-cyclopentyl-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 42961400
1-[[2-(1-hydroxyethylsulfonylmethyl)phenyl]methylsulfonyl]ethanol
CID 22164419
5-[(2-methylphenyl)methylsulfinyl]pentan-2-amine
CID 64659388
(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(2-methylphenyl)methylsulfonyl]propan-1-one
CID 94828179
4-ethylsulfonyl-1-(2-methylphenyl)butan-2-amine
CID 65017432
[2-fluoro-3-[(2-methylphenyl)methylsulfonylmethyl]phenyl]methanamine
CID 107120125
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 93487532
N-(5-fluoro-2-methylphenyl)-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 86923009

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine?
The IUPAC name of 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine (CID 64704393) is 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine.
What is the SMILES notation for 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine?
The canonical SMILES for 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine is Cc1ccccc1CS(=O)(=O)C(C)CC(C)N.
What is the InChIKey of 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine?
The InChIKey is NREBBKLKUAKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-6-4-5-7-13(10)9-17(15,16)12(3)8-11(2)14/h4-7,11-12H,8-9,14H2,1-3H3.
What are the key properties of 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine?
4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylsulfonyl]pentan-2-amine is sourced from PubChem (CID 64704393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).