(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine

C29H39NO2 — CID 51992508

IUPAC(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccccc1C
InChIInChI=1S/C29H39NO2/c1-5-31-26-12-22(10-11-25(26)32-17-24-9-7-6-8-21(24)2)16-30-29-15-23-13-27(3,19-29)18-28(4,14-23)20-29/h6-12,23,30H,5,13-20H2,1-4H3/t23?,27-,28+,29?
InChIKeyDITKYVMNQFOSLY-YBASOACISA-N
MW433.64 g/mol
LogP6.81
Rot. Bonds8

About (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 51992508) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID51992508
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccccc1C
InChIInChI=1S/C29H39NO2/c1-5-31-26-12-22(10-11-25(26)32-17-24-9-7-6-8-21(24)2)16-30-29-15-23-13-27(3,19-29)18-28(4,14-23)20-29/h6-12,23,30H,5,13-20H2,1-4H3/t23?,27-,28+,29?
InChIKeyDITKYVMNQFOSLY-YBASOACISA-N
XLogP6.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721883
(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 51990567
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66532726
2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51992982
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872
N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4717237
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
(2R)-1-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997036
(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 29186936
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 51992508) is (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is CCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCc1ccccc1C.
What is the InChIKey of (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is DITKYVMNQFOSLY-YBASOACISA-N. The full InChI is InChI=1S/C29H39NO2/c1-5-31-26-12-22(10-11-25(26)32-17-24-9-7-6-8-21(24)2)16-30-29-15-23-13-27(3,19-29)18-28(4,14-23)20-29/h6-12,23,30H,5,13-20H2,1-4H3/t23?,27-,28+,29?.
What are the key properties of (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 433.64 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 51992508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).