2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine

C12H28N2O2S — CID 79858506

IUPAC2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(C(C)C)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H28N2O2S/c1-6-7-13-10-12(11(2)3)14(4)8-9-17(5,15)16/h11-13H,6-10H2,1-5H3
InChIKeyQWZUJOUWVVXHHO-UHFFFAOYSA-N
MW264.43 g/mol
LogP0.99
Rot. Bonds9

About 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine

2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine (PubChem CID 79858506) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine
PubChem CID79858506
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC Name2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(C(C)C)N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H28N2O2S/c1-6-7-13-10-12(11(2)3)14(4)8-9-17(5,15)16/h11-13H,6-10H2,1-5H3
InChIKeyQWZUJOUWVVXHHO-UHFFFAOYSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
CID 79850833
2-N,3-dimethyl-2-N-[(4-methylphenyl)methyl]-1-N-propylbutane-1,2-diamine
CID 55070048
2-tert-butyl-5-methylsulfonyl-N-propylpentan-1-amine
CID 83139123
2-N,3-dimethyl-2-N-(2-methylbutan-2-yl)-1-N-propylbutane-1,2-diamine
CID 63964791
1-N-ethyl-2-N,3-dimethyl-2-N-(3-methylbutyl)butane-1,2-diamine
CID 62461668
2-N,2-N-bis(2-ethoxyethyl)-3-methyl-1-N-propylbutane-1,2-diamine
CID 82952256
3-N-methyl-3-N-(2-methylsulfonylethyl)butane-2,3-diamine
CID 79850078
3-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)pentane-2,3-diamine
CID 79849894
2-N,3-dimethyl-1-N-propyl-2-N-(1,3-thiazol-4-ylmethyl)butane-1,2-diamine
CID 62428614
N-[[4-[[methyl(2-methylsulfonylethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 79859507
2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-3-methyl-1-N-propylbutane-1,2-diamine
CID 62436501
1-N-methyl-1-N-(2-methylsulfonylethyl)-2-N-propylbutane-1,2-diamine
CID 79850617

Frequently Asked Questions

What is the IUPAC name of 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine?
The IUPAC name of 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine (CID 79858506) is 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine.
What is the SMILES notation for 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine?
The canonical SMILES for 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine is CCCNCC(C(C)C)N(C)CCS(C)(=O)=O.
What is the InChIKey of 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine?
The InChIKey is QWZUJOUWVVXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-6-7-13-10-12(11(2)3)14(4)8-9-17(5,15)16/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine?
2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine has a molecular weight of 264.43 g/mol, XLogP of 0.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-dimethyl-2-N-(2-methylsulfonylethyl)-1-N-propylbutane-1,2-diamine is sourced from PubChem (CID 79858506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).