5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine

C13H29NO3S — CID 116720556

IUPAC5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCCS(C)(=O)=O)C(OC)C(C)C
InChIInChI=1S/C13H29NO3S/c1-6-9-14-12(13(17-4)11(2)3)8-7-10-18(5,15)16/h11-14H,6-10H2,1-5H3
InChIKeyODTJHGRMBJRUOS-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.85
Rot. Bonds10

About 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine

5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine (PubChem CID 116720556) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
PubChem CID116720556
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCCS(C)(=O)=O)C(OC)C(C)C
InChIInChI=1S/C13H29NO3S/c1-6-9-14-12(13(17-4)11(2)3)8-7-10-18(5,15)16/h11-14H,6-10H2,1-5H3
InChIKeyODTJHGRMBJRUOS-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-7-methylsulfonyl-N-propylheptan-3-amine
CID 63562509
5-ethylsulfonyl-1,1-dimethoxy-N-propylpentan-2-amine
CID 79493276
1-cyclohexyl-1-methoxy-5-methylsulfonyl-N-propylpentan-2-amine
CID 116771861
1-ethylsulfonyl-5-methoxy-6,6-dimethyl-N-propylheptan-4-amine
CID 116725019
2-methoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 79197227
2-ethoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 116727096
1-cyclopropyl-1-methoxy-4-methylsulfonyl-N-propylbutan-2-amine
CID 116722742
5-ethoxy-6-methyl-1-methylsulfonylheptan-4-amine
CID 116720841
2-methyl-N-propyl-7-propylsulfonylheptan-3-amine
CID 106732296
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 116770476
1-(1,3-dioxolan-2-yl)-5-methylsulfonyl-N-propylpentan-2-amine
CID 103546496

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
The IUPAC name of 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine (CID 116720556) is 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine.
What is the SMILES notation for 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
The canonical SMILES for 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine is CCCNC(CCCS(C)(=O)=O)C(OC)C(C)C.
What is the InChIKey of 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
The InChIKey is ODTJHGRMBJRUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-6-9-14-12(13(17-4)11(2)3)8-7-10-18(5,15)16/h11-14H,6-10H2,1-5H3.
What are the key properties of 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine?
5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine has a molecular weight of 279.45 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-1-methylsulfonyl-N-propylheptan-4-amine is sourced from PubChem (CID 116720556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).