2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine

C19H27NO — CID 115785843

IUPAC2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(N)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H27NO/c1-21-17-4-2-3-16(8-17)18(20)12-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15,18H,5-7,9-12,20H2,1H3
InChIKeyBQESJXFXLOTDLF-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.30
Rot. Bonds4

About 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine

2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine (PubChem CID 115785843) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine
PubChem CID115785843
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(N)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H27NO/c1-21-17-4-2-3-16(8-17)18(20)12-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15,18H,5-7,9-12,20H2,1H3
InChIKeyBQESJXFXLOTDLF-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxyphenyl)ethane-1,2-diamine;dihydrochloride
CID 138109115
2-cyclopropyl-1-(3-methoxyphenyl)ethanamine
CID 55295548
3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
3-methoxy-1-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 103024842
(1R)-1-(3-methoxyphenyl)hexan-1-amine
CID 94505781
1,2-bis(3-methoxyphenyl)ethanamine;hydrochloride
CID 54599738
(1R)-1-(3-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171200212
1-(3-methoxyphenyl)adamantane
CID 54036220
(1S)-1-(3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171219723
2-(2,2-difluoroethoxy)-1-(3-methoxyphenyl)ethanamine
CID 82004138

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine (CID 115785843) is 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(N)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine?
The InChIKey is BQESJXFXLOTDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-21-17-4-2-3-16(8-17)18(20)12-19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,13-15,18H,5-7,9-12,20H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine?
2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine has a molecular weight of 285.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 115785843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).