N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine

C14H27NO2S — CID 86799420

IUPACN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine
SMILESCCS(=O)(=O)CC(C)NCC1C(C)=CCCC1C
InChIInChI=1S/C14H27NO2S/c1-5-18(16,17)10-13(4)15-9-14-11(2)7-6-8-12(14)3/h7,12-15H,5-6,8-10H2,1-4H3
InChIKeyZOOUVSKRFQAJOJ-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.39
Rot. Bonds6

About N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine (PubChem CID 86799420) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine
PubChem CID86799420
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine
SMILESCCS(=O)(=O)CC(C)NCC1C(C)=CCCC1C
InChIInChI=1S/C14H27NO2S/c1-5-18(16,17)10-13(4)15-9-14-11(2)7-6-8-12(14)3/h7,12-15H,5-6,8-10H2,1-4H3
InChIKeyZOOUVSKRFQAJOJ-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.39
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

(1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine
CID 124864283
N-(cyclopropylmethyl)-1-ethylsulfonylpropan-2-amine
CID 115626115
N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
CID 100662419
N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-methylsulfonylpiperidin-4-amine
CID 99635515
1-ethylsulfonyl-N-[(2-methylcyclohexyl)methyl]propan-2-amine
CID 115900849
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]methanamine
CID 99696900
4-[[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 99856203
1-ethylsulfonyl-N-[(1-methylpiperidin-4-yl)methyl]propan-2-amine
CID 115900963
1-(2,6-dimethylcyclohex-2-en-1-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 131963483
[(3R)-3-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]oxolan-3-yl]methanol
CID 100663043
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-imidazol-1-ylethanamine
CID 86799390
(5S,9S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 129429099

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine?
The IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine (CID 86799420) is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine.
What is the SMILES notation for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine?
The canonical SMILES for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine is CCS(=O)(=O)CC(C)NCC1C(C)=CCCC1C.
What is the InChIKey of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine?
The InChIKey is ZOOUVSKRFQAJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-18(16,17)10-13(4)15-9-14-11(2)7-6-8-12(14)3/h7,12-15H,5-6,8-10H2,1-4H3.
What are the key properties of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine?
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine has a molecular weight of 273.44 g/mol, XLogP of 2.39, 6 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-ethylsulfonylpropan-2-amine is sourced from PubChem (CID 86799420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).