1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine

C12H27NO3S — CID 105112924

IUPAC1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine
SMILESCCNC(CCCOCC)CCCS(C)(=O)=O
InChIInChI=1S/C12H27NO3S/c1-4-13-12(8-6-10-16-5-2)9-7-11-17(3,14)15/h12-13H,4-11H2,1-3H3
InChIKeyJOBOQPMHKGGXQG-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.61
Rot. Bonds11

About 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine

1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine (PubChem CID 105112924) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine.

Molecular Properties

Compound Name1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine
PubChem CID105112924
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine
SMILESCCNC(CCCOCC)CCCS(C)(=O)=O
InChIInChI=1S/C12H27NO3S/c1-4-13-12(8-6-10-16-5-2)9-7-11-17(3,14)15/h12-13H,4-11H2,1-3H3
InChIKeyJOBOQPMHKGGXQG-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.61
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

N-ethyl-1-methylsulfonylnonan-4-amine
CID 115820293
1-ethoxy-N-methyl-6-methylsulfonylhexan-3-amine
CID 105113116
N-ethyl-1-methylsulfonyldodecan-4-amine
CID 115820985
1-ethoxy-N-ethylundecan-4-amine
CID 105124652
N-ethyl-1,1,1-trifluoro-6-methylsulfonylhexan-3-amine
CID 63192586
1-cyclobutyl-N-ethyl-5-methylsulfonylpentan-2-amine
CID 103168351
6-ethoxy-1-methylsulfonylhexan-3-amine
CID 114984300
1-ethoxy-5-methylsulfonyl-N-propylpentan-3-amine
CID 114984093
N-ethyl-5-ethylsulfonyl-1-(2-methoxyethoxy)pentan-2-amine
CID 114032839
N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine
CID 115820792
N-ethyl-6-methyl-1-methylsulfonylheptan-3-amine
CID 62604483
6-methoxy-1-methylsulfonyl-N-propylhexan-3-amine
CID 65092471

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine?
The IUPAC name of 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine (CID 105112924) is 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine.
What is the SMILES notation for 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine?
The canonical SMILES for 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine is CCNC(CCCOCC)CCCS(C)(=O)=O.
What is the InChIKey of 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine?
The InChIKey is JOBOQPMHKGGXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-4-13-12(8-6-10-16-5-2)9-7-11-17(3,14)15/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine?
1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine has a molecular weight of 265.42 g/mol, XLogP of 1.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-N-ethyl-7-methylsulfonylheptan-4-amine is sourced from PubChem (CID 105112924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).