1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine

C13H22N2O2S — CID 63759949

IUPAC1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine
SMILESCCCS(=O)(=O)c1ccc(N(C)CC(C)N)cc1
InChIInChI=1S/C13H22N2O2S/c1-4-9-18(16,17)13-7-5-12(6-8-13)15(3)10-11(2)14/h5-8,11H,4,9-10,14H2,1-3H3
InChIKeyADPLEHSDRLTJHQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.65
Rot. Bonds6

About 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine

1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine (PubChem CID 63759949) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine
PubChem CID63759949
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine
SMILESCCCS(=O)(=O)c1ccc(N(C)CC(C)N)cc1
InChIInChI=1S/C13H22N2O2S/c1-4-9-18(16,17)13-7-5-12(6-8-13)15(3)10-11(2)14/h5-8,11H,4,9-10,14H2,1-3H3
InChIKeyADPLEHSDRLTJHQ-UHFFFAOYSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
CID 113426413
(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
CID 28772456
2-(N-propan-2-yl-4-propylsulfonylanilino)ethanol
CID 61147145
4-propylsulfonylbenzenesulfonic acid
CID 163962227
(2S)-1-N-methyl-1-N-phenylpropane-1,2-diamine
CID 22689433
1-(4-propylsulfonylphenyl)butan-1-amine
CID 82550637
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
CID 54999146
(4-propylsulfonylphenyl)methanamine
CID 57438061
N-ethyl-N-(4-propylsulfonylphenyl)acetamide
CID 110172517
N-(2-bromo-3-methoxypropyl)-4-ethylsulfonyl-N-methylaniline
CID 80674911
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
ethyl 2-(N-ethyl-4-propylsulfonylanilino)acetate
CID 62006448

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine (CID 63759949) is 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine is CCCS(=O)(=O)c1ccc(N(C)CC(C)N)cc1.
What is the InChIKey of 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine?
The InChIKey is ADPLEHSDRLTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-9-18(16,17)13-7-5-12(6-8-13)15(3)10-11(2)14/h5-8,11H,4,9-10,14H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine?
1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine has a molecular weight of 270.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine is sourced from PubChem (CID 63759949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).