(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine

C20H37ClN2 — CID 58457451

IUPAC(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCN[C@@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C20H37ClN2/c1-6-22-19(15(2)3)13-23-12-11-18(20(4,5)14-23)16-7-9-17(21)10-8-16/h7,9,15-19,22H,6,8,10-14H2,1-5H3/t16?,17?,18?,19-/m0/s1
InChIKeyMVOPNNHTIPHIBL-LFVBFMBRSA-N
MW340.98 g/mol
LogP4.54
Rot. Bonds6

About (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine (PubChem CID 58457451) has the molecular formula C20H37ClN2 and a molecular weight of 340.98 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
PubChem CID58457451
Molecular FormulaC20H37ClN2
Molecular Weight340.98 g/mol
Exact Mass340.26
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCN[C@@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C20H37ClN2/c1-6-22-19(15(2)3)13-23-12-11-18(20(4,5)14-23)16-7-9-17(21)10-8-16/h7,9,15-19,22H,6,8,10-14H2,1-5H3/t16?,17?,18?,19-/m0/s1
InChIKeyMVOPNNHTIPHIBL-LFVBFMBRSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine (CID 58457451) is (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine is CCN[C@@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
The InChIKey is MVOPNNHTIPHIBL-LFVBFMBRSA-N. The full InChI is InChI=1S/C20H37ClN2/c1-6-22-19(15(2)3)13-23-12-11-18(20(4,5)14-23)16-7-9-17(21)10-8-16/h7,9,15-19,22H,6,8,10-14H2,1-5H3/t16?,17?,18?,19-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine has a molecular weight of 340.98 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 58457451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).