N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

C21H31NO — CID 4717237

IUPACN-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cccc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C21H31NO/c1-4-23-18-7-5-6-16(8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h5-8,17,22H,4,9-15H2,1-3H3
InChIKeyQGKXKCGTEYLTRR-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.92
Rot. Bonds5

About N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine

N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 4717237) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID4717237
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cccc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C21H31NO/c1-4-23-18-7-5-6-16(8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h5-8,17,22H,4,9-15H2,1-3H3
InChIKeyQGKXKCGTEYLTRR-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
N-ethoxy-1-(3-ethoxyphenyl)methanamine
CID 82709882
1-(3-ethoxyphenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724266
3-(3-ethoxyphenyl)-2,2-dimethylpyrrolidine
CID 62354565
N-[(3-ethoxyphenyl)methyl]-4-ethylpiperidine-4-carboxamide
CID 63128509
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
1-(3-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708969
1-ethoxy-3-(2-ethoxyethyl)benzene
CID 11644076
N-[(3-ethoxyphenyl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120621206
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
N-[(3-ethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570264

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine (CID 4717237) is N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is CCOc1cccc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is QGKXKCGTEYLTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-4-23-18-7-5-6-16(8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h5-8,17,22H,4,9-15H2,1-3H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine?
N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 313.49 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 4717237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).