2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol

C20H35ClN2O — CID 58457314

IUPAC2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCCO
InChIInChI=1S/C20H35ClN2O/c1-15(2)19(22-10-12-24)13-23-11-9-18(20(3,4)14-23)16-5-7-17(21)8-6-16/h5-7,15,17-19,22,24H,8-14H2,1-4H3/t17?,18?,19-/m0/s1
InChIKeyMRLPBWDZZLBGNW-ACBHZAAOSA-N
MW354.97 g/mol
LogP3.43
Rot. Bonds7

About 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol

2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol (PubChem CID 58457314) has the molecular formula C20H35ClN2O and a molecular weight of 354.97 g/mol. Its IUPAC name is 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol
PubChem CID58457314
Molecular FormulaC20H35ClN2O
Molecular Weight354.97 g/mol
Exact Mass354.24
IUPAC Name2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCCO
InChIInChI=1S/C20H35ClN2O/c1-15(2)19(22-10-12-24)13-23-11-9-18(20(3,4)14-23)16-5-7-17(21)8-6-16/h5-7,15,17-19,22,24H,8-14H2,1-4H3/t17?,18?,19-/m0/s1
InChIKeyMRLPBWDZZLBGNW-ACBHZAAOSA-N
XLogP3.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol?
The IUPAC name of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol (CID 58457314) is 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol?
The canonical SMILES for 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NCCO.
What is the InChIKey of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol?
The InChIKey is MRLPBWDZZLBGNW-ACBHZAAOSA-N. The full InChI is InChI=1S/C20H35ClN2O/c1-15(2)19(22-10-12-24)13-23-11-9-18(20(3,4)14-23)16-5-7-17(21)8-6-16/h5-7,15,17-19,22,24H,8-14H2,1-4H3/t17?,18?,19-/m0/s1.
What are the key properties of 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol?
2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol has a molecular weight of 354.97 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol is sourced from PubChem (CID 58457314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).