N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline

C14H23NO3S — CID 115922546

IUPACN-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)CS(=O)(=O)CC)cc1
InChIInChI=1S/C14H23NO3S/c1-4-10-18-14-8-6-13(7-9-14)15-12(3)11-19(16,17)5-2/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyQHUHZVBEZVEAKH-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.71
Rot. Bonds8

About N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline

N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline (PubChem CID 115922546) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline
PubChem CID115922546
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)CS(=O)(=O)CC)cc1
InChIInChI=1S/C14H23NO3S/c1-4-10-18-14-8-6-13(7-9-14)15-12(3)11-19(16,17)5-2/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyQHUHZVBEZVEAKH-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-propoxyaniline
CID 21311789
N-propan-2-yl-4-propoxyaniline
CID 21311809
N-hexan-2-yl-4-propoxyaniline
CID 21311820
ethyl 3-(4-propoxyanilino)butanoate
CID 62328151
N-(4-methoxy-4-methylpentan-2-yl)-4-propoxyaniline
CID 62329167
N-(1,1-difluoropropan-2-yl)-4-propoxyaniline
CID 102869475
N-(1-ethylsulfonylpropan-2-yl)-4-fluoroaniline
CID 115916758
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-(4-propoxyphenyl)ethanesulfonamide
CID 50895245
methyl N-[4-(1-ethylsulfonylpropan-2-ylamino)phenyl]carbamate
CID 115918902
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline?
The IUPAC name of N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline (CID 115922546) is N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline.
What is the SMILES notation for N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline?
The canonical SMILES for N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline is CCCOc1ccc(NC(C)CS(=O)(=O)CC)cc1.
What is the InChIKey of N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline?
The InChIKey is QHUHZVBEZVEAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-10-18-14-8-6-13(7-9-14)15-12(3)11-19(16,17)5-2/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline?
N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline has a molecular weight of 285.41 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpropan-2-yl)-4-propoxyaniline is sourced from PubChem (CID 115922546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).