N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine

C14H27NO2S — CID 97240089

IUPACN-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
SMILESCC(C)(CCS(C)(=O)=O)CNC[C@@H]1CC=CCC1
InChIInChI=1S/C14H27NO2S/c1-14(2,9-10-18(3,16)17)12-15-11-13-7-5-4-6-8-13/h4-5,13,15H,6-12H2,1-3H3/t13-/m1/s1
InChIKeyNWIIKJSKFDBSAG-CYBMUJFWSA-N
MW273.44 g/mol
LogP2.39
Rot. Bonds7

About N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine (PubChem CID 97240089) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
PubChem CID97240089
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC NameN-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine
SMILESCC(C)(CCS(C)(=O)=O)CNC[C@@H]1CC=CCC1
InChIInChI=1S/C14H27NO2S/c1-14(2,9-10-18(3,16)17)12-15-11-13-7-5-4-6-8-13/h4-5,13,15H,6-12H2,1-3H3/t13-/m1/s1
InChIKeyNWIIKJSKFDBSAG-CYBMUJFWSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
CID 89495945
2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
4-(3-Methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
CID 126494263
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
4-(4-Tert-butylcyclohexa-1,5-dien-1-yl)sulfonylpiperidine
CID 143453002
(1S)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769201
4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769214
(1R)-4-tert-butyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 164769310
4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 167126841
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine (CID 97240089) is N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine is CC(C)(CCS(C)(=O)=O)CNC[C@@H]1CC=CCC1.
What is the InChIKey of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is NWIIKJSKFDBSAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-14(2,9-10-18(3,16)17)12-15-11-13-7-5-4-6-8-13/h4-5,13,15H,6-12H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 273.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2,2-dimethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 97240089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).