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

C21H30BrNO — CID 41495393

IUPAC(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1ccc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1Br
InChIInChI=1S/C21H30BrNO/c1-4-24-18-6-5-15(7-17(18)22)11-23-21-10-16-8-19(2,13-21)12-20(3,9-16)14-21/h5-7,16,23H,4,8-14H2,1-3H3/t16?,19-,20+,21?
InChIKeyRVHFLGXBXIVXFH-SHYIKFMPSA-N
MW392.38 g/mol
LogP5.69
Rot. Bonds5

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

(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 41495393) has the molecular formula C21H30BrNO and a molecular weight of 392.38 g/mol. Its IUPAC name is (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID41495393
Molecular FormulaC21H30BrNO
Molecular Weight392.38 g/mol
Exact Mass391.15
IUPAC Name(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1ccc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1Br
InChIInChI=1S/C21H30BrNO/c1-4-24-18-6-5-15(7-17(18)22)11-23-21-10-16-8-19(2,13-21)12-20(3,9-16)14-21/h5-7,16,23H,4,8-14H2,1-3H3/t16?,19-,20+,21?
InChIKeyRVHFLGXBXIVXFH-SHYIKFMPSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721883
N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4717237
(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51992508
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
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
2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124546901
2-[2-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-6-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 154879223
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872
(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-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 41495393) is (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is CCOc1ccc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1Br.
What is the InChIKey of (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is RVHFLGXBXIVXFH-SHYIKFMPSA-N. The full InChI is InChI=1S/C21H30BrNO/c1-4-24-18-6-5-15(7-17(18)22)11-23-21-10-16-8-19(2,13-21)12-20(3,9-16)14-21/h5-7,16,23H,4,8-14H2,1-3H3/t16?,19-,20+,21?.
What are the key properties of (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 392.38 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 41495393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).