2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine

C16H28N2O2S — CID 83926715

IUPAC2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCCCS(=O)(=O)c1cccc(C(C)C(C)C(CN)CN)c1
InChIInChI=1S/C16H28N2O2S/c1-4-8-21(19,20)16-7-5-6-14(9-16)12(2)13(3)15(10-17)11-18/h5-7,9,12-13,15H,4,8,10-11,17-18H2,1-3H3
InChIKeyCHHLALSEFBOMGO-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.14
Rot. Bonds8

About 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine

2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine (PubChem CID 83926715) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
PubChem CID83926715
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCCCS(=O)(=O)c1cccc(C(C)C(C)C(CN)CN)c1
InChIInChI=1S/C16H28N2O2S/c1-4-8-21(19,20)16-7-5-6-14(9-16)12(2)13(3)15(10-17)11-18/h5-7,9,12-13,15H,4,8,10-11,17-18H2,1-3H3
InChIKeyCHHLALSEFBOMGO-UHFFFAOYSA-N
XLogP2.14
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
1-[(Z)-hex-4-en-2-yl]-3-propylsulfonylbenzene
CID 83926747
1-butylsulfonyl-3-propan-2-ylbenzene
CID 126760572
(3-propylsulfonylphenyl)methanamine
CID 83926717
2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
CID 83926687
2-(3-propan-2-ylphenyl)sulfonylethanol
CID 90145821
4-(3-propylsulfonylphenyl)hexane-1,2-diol
CID 83926774
1-[(Z)-non-6-en-4-yl]-3-propylsulfonylbenzene
CID 83926755
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
1-ethyl-4-[2-(3-propylsulfonylphenyl)propyl]triazole
CID 112717717
ethane;1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665963
4-(3-ethylsulfonylphenyl)heptan-1-amine
CID 83926542

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine?
The IUPAC name of 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine (CID 83926715) is 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine.
What is the SMILES notation for 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine?
The canonical SMILES for 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine is CCCS(=O)(=O)c1cccc(C(C)C(C)C(CN)CN)c1.
What is the InChIKey of 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine?
The InChIKey is CHHLALSEFBOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-8-21(19,20)16-7-5-6-14(9-16)12(2)13(3)15(10-17)11-18/h5-7,9,12-13,15H,4,8,10-11,17-18H2,1-3H3.
What are the key properties of 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine?
2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine has a molecular weight of 312.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-propylsulfonylphenyl)butan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 83926715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).