N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine

C16H27NO2S — CID 63195600

IUPACN-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine
SMILESCCNCC(CCCS(C)(=O)=O)Cc1ccc(C)cc1
InChIInChI=1S/C16H27NO2S/c1-4-17-13-16(6-5-11-20(3,18)19)12-15-9-7-14(2)8-10-15/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyBDPDRELGWKRBHC-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.59
Rot. Bonds9

About N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine

N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine (PubChem CID 63195600) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine
PubChem CID63195600
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine
SMILESCCNCC(CCCS(C)(=O)=O)Cc1ccc(C)cc1
InChIInChI=1S/C16H27NO2S/c1-4-17-13-16(6-5-11-20(3,18)19)12-15-9-7-14(2)8-10-15/h7-10,16-17H,4-6,11-13H2,1-3H3
InChIKeyBDPDRELGWKRBHC-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propane-2-sulfonic acid (2-biphenyl-4-yl-propyl)-amide
CID 10829310
Propane-2-sulfonic acid [2-(4''-methyl-biphenyl-4-yl)-propyl]-amide
CID 10853988
Cmpda
CID 9969799
N-(2-cyclohex-1-en-1-ylethyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4119952
(+/-)-N-(2-(benzhydrylsulfinyl)ethyl)-3-phenylpropan-1-amine
CID 53324070
1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-propyl]-amide
CID 9817709
3-Amino-5-(4-octyl-phenyl)-pentane-1-sulfonic acid
CID 10309022
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-butyl]-amide
CID 10519128
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
N-(2-(benzhydrylsulfinyl)ethyl)butan-1-amine
CID 76325539

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine?
The IUPAC name of N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine (CID 63195600) is N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine.
What is the SMILES notation for N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine?
The canonical SMILES for N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine is CCNCC(CCCS(C)(=O)=O)Cc1ccc(C)cc1.
What is the InChIKey of N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine?
The InChIKey is BDPDRELGWKRBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-17-13-16(6-5-11-20(3,18)19)12-15-9-7-14(2)8-10-15/h7-10,16-17H,4-6,11-13H2,1-3H3.
What are the key properties of N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine?
N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(4-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine is sourced from PubChem (CID 63195600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).