4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol

C24H38N2O2 — CID 162832092

IUPAC4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol
SMILESCNCc1cc(O)ccc1C[C@H]1CCC[C@H]([C@]23CC[C@H]([C@@H](N)C2)C(C)(C)O3)C1
InChIInChI=1S/C24H38N2O2/c1-23(2)21-9-10-24(28-23,14-22(21)25)19-6-4-5-16(12-19)11-17-7-8-20(27)13-18(17)15-26-3/h7-8,13,16,19,21-22,26-27H,4-6,9-12,14-15,25H2,1-3H3/t16-,19+,21-,22+,24+/m1/s1
InChIKeyCKLMHNRBOGLRQK-SBBLIOESSA-N
MW386.58 g/mol
LogP4.14
Rot. Bonds5

About 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol

4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol (PubChem CID 162832092) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol.

Molecular Properties

Compound Name4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol
PubChem CID162832092
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol
SMILESCNCc1cc(O)ccc1C[C@H]1CCC[C@H]([C@]23CC[C@H]([C@@H](N)C2)C(C)(C)O3)C1
InChIInChI=1S/C24H38N2O2/c1-23(2)21-9-10-24(28-23,14-22(21)25)19-6-4-5-16(12-19)11-17-7-8-20(27)13-18(17)15-26-3/h7-8,13,16,19,21-22,26-27H,4-6,9-12,14-15,25H2,1-3H3/t16-,19+,21-,22+,24+/m1/s1
InChIKeyCKLMHNRBOGLRQK-SBBLIOESSA-N
XLogP4.14
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol with MolForge

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Launch Full Analysis

Related Compounds

[(1R,3S)-3-[(1S,4R,5R)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methanol
CID 162828806
1-cyclohexyl-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-amine
CID 162991752
5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
CID 162794568
[(1S,4S,5R)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163182725
4-methoxy-3-(methylaminomethyl)phenol
CID 84731678
(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol
CID 167054682
3-[(4-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 114860029
18-amino-18-(2-hydroxyethyl)-20,20-dimethyl-9-(methylaminomethyl)-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
CID 163083357
2-cyclobutyl-2-methyloxan-4-amine
CID 126985978
4-(3-amino-2-methyloxan-2-yl)phenol
CID 15643838
18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162826271
(1R,2R,6R,17R,18S,19S,20S)-18-amino-20-cyclopentyl-20-methylspiro[21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162826273

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol?
The IUPAC name of 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol (CID 162832092) is 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol.
What is the SMILES notation for 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol?
The canonical SMILES for 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol is CNCc1cc(O)ccc1C[C@H]1CCC[C@H]([C@]23CC[C@H]([C@@H](N)C2)C(C)(C)O3)C1.
What is the InChIKey of 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol?
The InChIKey is CKLMHNRBOGLRQK-SBBLIOESSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-23(2)21-9-10-24(28-23,14-22(21)25)19-6-4-5-16(12-19)11-17-7-8-20(27)13-18(17)15-26-3/h7-8,13,16,19,21-22,26-27H,4-6,9-12,14-15,25H2,1-3H3/t16-,19+,21-,22+,24+/m1/s1.
What are the key properties of 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol?
4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol has a molecular weight of 386.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S)-3-[(1S,4R,5S)-5-amino-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-1-yl]cyclohexyl]methyl]-3-(methylaminomethyl)phenol is sourced from PubChem (CID 162832092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).