(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine

C20H37ClN2O — CID 58457887

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine
SMILESCOCN[C@@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C20H37ClN2O/c1-15(2)19(22-14-24-5)12-23-11-10-18(20(3,4)13-23)16-6-8-17(21)9-7-16/h6,15,17-19,22H,7-14H2,1-5H3/t17?,18-,19+/m1/s1
InChIKeyHQFOFVYHFUPOSW-CPSIJMPNSA-N
MW356.98 g/mol
LogP4.27
Rot. Bonds7

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine (PubChem CID 58457887) has the molecular formula C20H37ClN2O and a molecular weight of 356.98 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine
PubChem CID58457887
Molecular FormulaC20H37ClN2O
Molecular Weight356.98 g/mol
Exact Mass356.26
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine
SMILESCOCN[C@@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C20H37ClN2O/c1-15(2)19(22-14-24-5)12-23-11-10-18(20(3,4)13-23)16-6-8-17(21)9-7-16/h6,15,17-19,22H,7-14H2,1-5H3/t17?,18-,19+/m1/s1
InChIKeyHQFOFVYHFUPOSW-CPSIJMPNSA-N
XLogP4.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine (CID 58457887) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine is COCN[C@@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine?
The InChIKey is HQFOFVYHFUPOSW-CPSIJMPNSA-N. The full InChI is InChI=1S/C20H37ClN2O/c1-15(2)19(22-14-24-5)12-23-11-10-18(20(3,4)13-23)16-6-8-17(21)9-7-16/h6,15,17-19,22H,7-14H2,1-5H3/t17?,18-,19+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine has a molecular weight of 356.98 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(methoxymethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58457887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).