6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine

C13H29NO2S — CID 81022072

IUPAC6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine
SMILESCCCNCCC(C)(C)CCCS(=O)(=O)CC
InChIInChI=1S/C13H29NO2S/c1-5-10-14-11-9-13(3,4)8-7-12-17(15,16)6-2/h14H,5-12H2,1-4H3
InChIKeyAYGNGZUUJGIAJH-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.62
Rot. Bonds10

About 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine

6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine (PubChem CID 81022072) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine
PubChem CID81022072
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Name6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine
SMILESCCCNCCC(C)(C)CCCS(=O)(=O)CC
InChIInChI=1S/C13H29NO2S/c1-5-10-14-11-9-13(3,4)8-7-12-17(15,16)6-2/h14H,5-12H2,1-4H3
InChIKeyAYGNGZUUJGIAJH-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-propyldodecan-1-amine
CID 81022998
4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939
5-ethylsulfonyl-N,2,2-trimethylpentan-1-amine
CID 65097556
1-ethylsulfonyl-4,4-dimethylpentane
CID 11148231
7-ethylsulfonyl-N-propylhept-3-en-1-amine
CID 79591067
6-ethylsulfonyl-1-(2-methoxyethylamino)-3-methylhexan-3-ol
CID 66001894
2,2-dimethyl-5-propylsulfonylpentan-1-amine
CID 65263142
N-ethyl-3,3-dimethyl-5-methylsulfonylpentan-1-amine
CID 81023264
4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
CID 106140512
N-(2-methylpentan-2-yl)-3-(propylamino)propane-1-sulfonamide
CID 106079280
3,3-dimethyl-N-propyloct-6-yn-1-amine
CID 104813839
4-methoxy-3,3-dimethyl-N-propylbutan-1-amine;peroxyformic acid
CID 145016284

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine?
The IUPAC name of 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine (CID 81022072) is 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine.
What is the SMILES notation for 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine?
The canonical SMILES for 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine is CCCNCCC(C)(C)CCCS(=O)(=O)CC.
What is the InChIKey of 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine?
The InChIKey is AYGNGZUUJGIAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2S/c1-5-10-14-11-9-13(3,4)8-7-12-17(15,16)6-2/h14H,5-12H2,1-4H3.
What are the key properties of 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine?
6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-3,3-dimethyl-N-propylhexan-1-amine is sourced from PubChem (CID 81022072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).