N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine

C16H27NO2S — CID 62516449

IUPACN-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
SMILESCCNCC(CCS(=O)(=O)CC)Cc1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-4-17-13-16(9-10-20(18,19)5-2)12-15-8-6-7-14(3)11-15/h6-8,11,16-17H,4-5,9-10,12-13H2,1-3H3
InChIKeyLCAKVBNKUOYQMA-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.59
Rot. Bonds9

About N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine

N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine (PubChem CID 62516449) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
PubChem CID62516449
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
SMILESCCNCC(CCS(=O)(=O)CC)Cc1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-4-17-13-16(9-10-20(18,19)5-2)12-15-8-6-7-14(3)11-15/h6-8,11,16-17H,4-5,9-10,12-13H2,1-3H3
InChIKeyLCAKVBNKUOYQMA-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

1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
N-ethyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62530963
N-ethyl-5,5-dimethyl-2-[(3-methylphenyl)methyl]hexan-1-amine
CID 63520839
N-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62516253
2-[(4-bromophenyl)methyl]-N-ethyl-3-(3-methylphenyl)propan-1-amine
CID 63523508
N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62516451
N-ethyl-2-[(3-methylphenyl)methyl]-3-thiophen-3-ylpropan-1-amine
CID 62516103
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
N-methyl-2-[(3-methylphenyl)methyl]-5-methylsulfonylpentan-1-amine
CID 63195920
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine?
The IUPAC name of N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine (CID 62516449) is N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine is CCNCC(CCS(=O)(=O)CC)Cc1cccc(C)c1.
What is the InChIKey of N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine?
The InChIKey is LCAKVBNKUOYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-17-13-16(9-10-20(18,19)5-2)12-15-8-6-7-14(3)11-15/h6-8,11,16-17H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine?
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-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-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 62516449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).