3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine

C14H26N2O2S — CID 107383254

IUPAC3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine
SMILESCS(=O)(=O)N1CCCC(CC2=CC(N)CCCC2)C1
InChIInChI=1S/C14H26N2O2S/c1-19(17,18)16-8-4-6-13(11-16)9-12-5-2-3-7-14(15)10-12/h10,13-14H,2-9,11,15H2,1H3
InChIKeyDFNATZOSXNOVRP-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.88
Rot. Bonds3

About 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine

3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine (PubChem CID 107383254) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine
PubChem CID107383254
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine
SMILESCS(=O)(=O)N1CCCC(CC2=CC(N)CCCC2)C1
InChIInChI=1S/C14H26N2O2S/c1-19(17,18)16-8-4-6-13(11-16)9-12-5-2-3-7-14(15)10-12/h10,13-14H,2-9,11,15H2,1H3
InChIKeyDFNATZOSXNOVRP-UHFFFAOYSA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 81014911
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
2-[(1-methylsulfonylpiperidin-3-yl)methylsulfinyl]ethanamine
CID 81175130
5-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-one
CID 79623267
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
2-chloro-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 95804524
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]cyclobutan-1-amine
CID 79610235
4-chloro-6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 95804176
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407
2-chloro-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrazine
CID 95804526
4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
CID 79604451

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine (CID 107383254) is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine is CS(=O)(=O)N1CCCC(CC2=CC(N)CCCC2)C1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine?
The InChIKey is DFNATZOSXNOVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-19(17,18)16-8-4-6-13(11-16)9-12-5-2-3-7-14(15)10-12/h10,13-14H,2-9,11,15H2,1H3.
What are the key properties of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine?
3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine has a molecular weight of 286.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohept-2-en-1-amine is sourced from PubChem (CID 107383254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).