4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine

C16H34N2O2S — CID 105010999

IUPAC4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine
SMILESCC(CC(N)CC1CCCN(S(C)(=O)=O)C1)CC(C)(C)C
InChIInChI=1S/C16H34N2O2S/c1-13(11-16(2,3)4)9-15(17)10-14-7-6-8-18(12-14)21(5,19)20/h13-15H,6-12,17H2,1-5H3
InChIKeyGYUVXOCEFWWTBK-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.84
Rot. Bonds6

About 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine

4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine (PubChem CID 105010999) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine.

Molecular Properties

Compound Name4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine
PubChem CID105010999
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Name4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine
SMILESCC(CC(N)CC1CCCN(S(C)(=O)=O)C1)CC(C)(C)C
InChIInChI=1S/C16H34N2O2S/c1-13(11-16(2,3)4)9-15(17)10-14-7-6-8-18(12-14)21(5,19)20/h13-15H,6-12,17H2,1-5H3
InChIKeyGYUVXOCEFWWTBK-UHFFFAOYSA-N
XLogP2.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,5,5-trifluoro-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 79953434
1-(1-methylsulfonylpiperidin-3-yl)-3-(thian-4-yl)propan-2-amine
CID 105166960
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
3-N,3-N-diethyl-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butane-2,3-diamine
CID 79619573
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
3-amino-5-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 116553484
1-(1-methylcyclopentyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105011006
1-(4,4-difluorocyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 105166994
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine?
The IUPAC name of 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine (CID 105010999) is 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine.
What is the SMILES notation for 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine?
The canonical SMILES for 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine is CC(CC(N)CC1CCCN(S(C)(=O)=O)C1)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine?
The InChIKey is GYUVXOCEFWWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-13(11-16(2,3)4)9-15(17)10-14-7-6-8-18(12-14)21(5,19)20/h13-15H,6-12,17H2,1-5H3.
What are the key properties of 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine?
4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine has a molecular weight of 318.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)heptan-2-amine is sourced from PubChem (CID 105010999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).