3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine

C13H22N2O2S — CID 55175556

IUPAC3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(CCCS(C)(=O)=O)c1cccc(N)c1
InChIInChI=1S/C13H22N2O2S/c1-3-8-15(9-5-10-18(2,16)17)13-7-4-6-12(14)11-13/h4,6-7,11H,3,5,8-10,14H2,1-2H3
InChIKeyOJLMABJQIPKCNR-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.92
Rot. Bonds7

About 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine

3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine (PubChem CID 55175556) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
PubChem CID55175556
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(CCCS(C)(=O)=O)c1cccc(N)c1
InChIInChI=1S/C13H22N2O2S/c1-3-8-15(9-5-10-18(2,16)17)13-7-4-6-12(14)11-13/h4,6-7,11H,3,5,8-10,14H2,1-2H3
InChIKeyOJLMABJQIPKCNR-UHFFFAOYSA-N
XLogP1.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
N'-(3-methoxyphenyl)-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190455
3-(3-amino-N-propylanilino)-2,2-dimethylpropanoic acid
CID 79624524
3-N-propyl-3-N-(2-thiophen-2-ylethyl)benzene-1,3-diamine
CID 63774185
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677
3-N-(2-tert-butylsulfonylethyl)-3-N-ethylbenzene-1,3-diamine
CID 106725980
3-(3-amino-N-ethylanilino)propan-1-ol
CID 63229758
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
N-(3-aminophenyl)-N-ethylbutane-1-sulfonamide
CID 63229885
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
3-(3-methylsulfonylpropylsulfonyl)aniline
CID 81181376

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine (CID 55175556) is 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine is CCCN(CCCS(C)(=O)=O)c1cccc(N)c1.
What is the InChIKey of 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine?
The InChIKey is OJLMABJQIPKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-8-15(9-5-10-18(2,16)17)13-7-4-6-12(14)11-13/h4,6-7,11H,3,5,8-10,14H2,1-2H3.
What are the key properties of 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine?
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 55175556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).