(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

C22H33NO2 — CID 40722157

IUPAC(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OC
InChIInChI=1S/C22H33NO2/c1-5-25-19-8-16(6-7-18(19)24-4)12-23-22-11-17-9-20(2,14-22)13-21(3,10-17)15-22/h6-8,17,23H,5,9-15H2,1-4H3/t17?,20-,21+,22?
InChIKeyNQIUQSVRGDZWII-QFWMWPAFSA-N
MW343.51 g/mol
LogP4.93
Rot. Bonds6

About (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 40722157) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID40722157
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OC
InChIInChI=1S/C22H33NO2/c1-5-25-19-8-16(6-7-18(19)24-4)12-23-22-11-17-9-20(2,14-22)13-21(3,10-17)15-22/h6-8,17,23H,5,9-15H2,1-4H3/t17?,20-,21+,22?
InChIKeyNQIUQSVRGDZWII-QFWMWPAFSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51992508
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721883
2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51992982
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
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-methylcyclopentan-1-amine
CID 61365376
N-benzyl-3,5-dimethyladamantan-1-amine
CID 4721832
(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51427600
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
(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-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 40722157) is (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is CCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OC.
What is the InChIKey of (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is NQIUQSVRGDZWII-QFWMWPAFSA-N. The full InChI is InChI=1S/C22H33NO2/c1-5-25-19-8-16(6-7-18(19)24-4)12-23-22-11-17-9-20(2,14-22)13-21(3,10-17)15-22/h6-8,17,23H,5,9-15H2,1-4H3/t17?,20-,21+,22?.
What are the key properties of (3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 343.51 g/mol, XLogP of 4.93, 6 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-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 40722157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).