N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine

C12H23NO2S — CID 79558345

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCC1CC=CCC1)S(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-12(2,16(3,14)15)10-13-9-11-7-5-4-6-8-11/h4-5,11,13H,6-10H2,1-3H3
InChIKeyPNPRPJAUTMQNIE-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.76
Rot. Bonds5

About N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine

N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79558345) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79558345
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCC1CC=CCC1)S(C)(=O)=O
InChIInChI=1S/C12H23NO2S/c1-12(2,16(3,14)15)10-13-9-11-7-5-4-6-8-11/h4-5,11,13H,6-10H2,1-3H3
InChIKeyPNPRPJAUTMQNIE-UHFFFAOYSA-N
XLogP1.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine (CID 79558345) is N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(CNCC1CC=CCC1)S(C)(=O)=O.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is PNPRPJAUTMQNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,16(3,14)15)10-13-9-11-7-5-4-6-8-11/h4-5,11,13H,6-10H2,1-3H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79558345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).