N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine

C15H29NO2S — CID 163871506

IUPACN-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine
SMILESC=C[C@@H](C)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C15H29NO2S/c1-6-13(2)16-15(10-8-7-9-11-15)12-19(17,18)14(3,4)5/h6,13,16H,1,7-12H2,2-5H3/t13-/m1/s1
InChIKeyPLFAASKBTYSILO-CYBMUJFWSA-N
MW287.47 g/mol
LogP3.07
Rot. Bonds5

About N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine

N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine (PubChem CID 163871506) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine
PubChem CID163871506
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC NameN-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine
SMILESC=C[C@@H](C)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1
InChIInChI=1S/C15H29NO2S/c1-6-13(2)16-15(10-8-7-9-11-15)12-19(17,18)14(3,4)5/h6,13,16H,1,7-12H2,2-5H3/t13-/m1/s1
InChIKeyPLFAASKBTYSILO-CYBMUJFWSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.07
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

1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]-2,3-dihydrothiophen-3-amine
CID 65706715
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]-2,3-dihydrothiophen-3-amine
CID 65707352
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]-2,3-dihydrothiophen-3-amine
CID 65707717
N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 114223854
N-propan-2-yl-1-(propan-2-ylsulfonylmethyl)cyclohexan-1-amine
CID 59677645
1-(tert-butylsulfonylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 59677735
1-(2-methylbutan-2-ylsulfonylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 59677813
1-(ethylsulfonylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 59677815
2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
1-(tert-butylsulfonylmethyl)-N-propan-2-ylcyclohexan-1-amine;molecular hydrogen
CID 143011966
N-cyclohexyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 21179748
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694359

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine?
The IUPAC name of N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine (CID 163871506) is N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine is C=C[C@@H](C)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1.
What is the InChIKey of N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine?
The InChIKey is PLFAASKBTYSILO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-6-13(2)16-15(10-8-7-9-11-15)12-19(17,18)14(3,4)5/h6,13,16H,1,7-12H2,2-5H3/t13-/m1/s1.
What are the key properties of N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine?
N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine has a molecular weight of 287.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 163871506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).