N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine

C16H30N2O2S — CID 86799408

IUPACN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
SMILESCC1=CCCC(C)C1CNCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H30N2O2S/c1-13-5-4-6-14(2)16(13)12-17-11-15-7-9-18(10-8-15)21(3,19)20/h5,14-17H,4,6-12H2,1-3H3
InChIKeyIKRIVKFFAYWDNH-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.24
Rot. Bonds5

About N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine (PubChem CID 86799408) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
PubChem CID86799408
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine
SMILESCC1=CCCC(C)C1CNCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H30N2O2S/c1-13-5-4-6-14(2)16(13)12-17-11-15-7-9-18(10-8-15)21(3,19)20/h5,14-17H,4,6-12H2,1-3H3
InChIKeyIKRIVKFFAYWDNH-UHFFFAOYSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.24
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

4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 99856203
N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-methylsulfonylpiperidin-4-amine
CID 99635515
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine
CID 99696900
N-[(1-methylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990361
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine
CID 86799420
N-[(1-methylsulfonylpiperidin-4-yl)methyl]formamide
CID 174528757
1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 131963483
2-(2-methylphenyl)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]acetamide
CID 110736272
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-imidazol-1-ylethanamine
CID 86799390
(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 129392773
N-[[1-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperidin-4-yl]methyl]ethanamine
CID 106317129
1-[(1R,2R)-2-methylcyclopentyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]urea
CID 95312621

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine (CID 86799408) is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine is CC1=CCCC(C)C1CNCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
The InChIKey is IKRIVKFFAYWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-13-5-4-6-14(2)16(13)12-17-11-15-7-9-18(10-8-15)21(3,19)20/h5,14-17H,4,6-12H2,1-3H3.
What are the key properties of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine?
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine has a molecular weight of 314.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(1-methylsulfonylpiperidin-4-yl)methanamine is sourced from PubChem (CID 86799408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).