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

C20H35ClN2 — CID 58457820

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C20H35ClN2/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/h7,9,15,18-19,22H,6,8,10-14H2,1-5H3/t18?,19-/m0/s1
InChIKeyZZYBBQBWDANDPA-GGYWPGCISA-N
MW338.97 g/mol
LogP4.81
Rot. Bonds6

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

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine (PubChem CID 58457820) has the molecular formula C20H35ClN2 and a molecular weight of 338.97 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
PubChem CID58457820
Molecular FormulaC20H35ClN2
Molecular Weight338.97 g/mol
Exact Mass338.25
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine
SMILESCCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C20H35ClN2/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/h7,9,15,18-19,22H,6,8,10-14H2,1-5H3/t18?,19-/m0/s1
InChIKeyZZYBBQBWDANDPA-GGYWPGCISA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(3-fluorocyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
CID 58457404
(2R)-1-[4-(5-chloro-4-fluorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-N-(cyclopentylmethyl)-3-methylbutan-2-amine
CID 58457417
(2R)-1-[4-(4-chloro-5-fluorocyclohexen-1-yl)piperidin-1-yl]-N-[2-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
CID 58457552
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine
CID 58457739
(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(2-fluorocyclohexyl)cyclohex-3-en-1-yl]methyl]-3-methylbutan-2-amine
CID 58457881
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[(5-cyclohex-2-en-1-yl-4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3-methylbutan-2-amine
CID 58457890
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)piperidin-1-yl]-N-[[4-fluoro-5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]-3-methylbutan-2-amine
CID 58457894
(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine
CID 58457908
6-Chloro-4-methyl-4-neopentyl-2-propyltetrahydroquinoline
CID 139220215
(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[5-(2-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]methyl]butan-2-amine
CID 58457248
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N,3-dimethylbutan-2-amine
CID 58457259
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine
CID 58457266

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine (CID 58457820) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine is CCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
The InChIKey is ZZYBBQBWDANDPA-GGYWPGCISA-N. The full InChI is InChI=1S/C20H35ClN2/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/h7,9,15,18-19,22H,6,8,10-14H2,1-5H3/t18?,19-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine has a molecular weight of 338.97 g/mol, XLogP of 4.81, 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-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 58457820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).