(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine

C19H33ClN2 — CID 58457425

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
SMILESCN[C@@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)C(C)C
InChIInChI=1S/C19H33ClN2/c1-14(2)18(21-5)12-22-11-10-17(19(3,4)13-22)15-6-8-16(20)9-7-15/h6-8,14,16-18,21H,9-13H2,1-5H3/t16?,17-,18+/m1/s1
InChIKeyWQGNYPJDFIZKMJ-RWZMTBSZSA-N
MW324.94 g/mol
LogP4.07
Rot. Bonds5

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine (PubChem CID 58457425) has the molecular formula C19H33ClN2 and a molecular weight of 324.94 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
PubChem CID58457425
Molecular FormulaC19H33ClN2
Molecular Weight324.94 g/mol
Exact Mass324.23
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
SMILESCN[C@@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)C(C)C
InChIInChI=1S/C19H33ClN2/c1-14(2)18(21-5)12-22-11-10-17(19(3,4)13-22)15-6-8-16(20)9-7-15/h6-8,14,16-18,21H,9-13H2,1-5H3/t16?,17-,18+/m1/s1
InChIKeyWQGNYPJDFIZKMJ-RWZMTBSZSA-N
XLogP4.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.94
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine (CID 58457425) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine is CN[C@@H](CN1CC[C@H](C2=CCC(Cl)C=C2)C(C)(C)C1)C(C)C.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine?
The InChIKey is WQGNYPJDFIZKMJ-RWZMTBSZSA-N. The full InChI is InChI=1S/C19H33ClN2/c1-14(2)18(21-5)12-22-11-10-17(19(3,4)13-22)15-6-8-16(20)9-7-15/h6-8,14,16-18,21H,9-13H2,1-5H3/t16?,17-,18+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine has a molecular weight of 324.94 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 58457425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).