4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline

C15H24N2O2S — CID 65093300

IUPAC4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline
SMILESCCS(=O)(=O)CCCN(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C15H24N2O2S/c1-2-20(18,19)11-3-10-17(15-8-9-15)12-13-4-6-14(16)7-5-13/h4-7,15H,2-3,8-12,16H2,1H3
InChIKeyNABVNZRHVPDQEV-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.06
Rot. Bonds8

About 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline

4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline (PubChem CID 65093300) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline
PubChem CID65093300
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline
SMILESCCS(=O)(=O)CCCN(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C15H24N2O2S/c1-2-20(18,19)11-3-10-17(15-8-9-15)12-13-4-6-14(16)7-5-13/h4-7,15H,2-3,8-12,16H2,1H3
InChIKeyNABVNZRHVPDQEV-UHFFFAOYSA-N
XLogP2.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline?
The IUPAC name of 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline (CID 65093300) is 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline?
The canonical SMILES for 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline is CCS(=O)(=O)CCCN(Cc1ccc(N)cc1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline?
The InChIKey is NABVNZRHVPDQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-2-20(18,19)11-3-10-17(15-8-9-15)12-13-4-6-14(16)7-5-13/h4-7,15H,2-3,8-12,16H2,1H3.
What are the key properties of 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline?
4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline has a molecular weight of 296.44 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline is sourced from PubChem (CID 65093300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).