(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine

C22H32BrNO2 — CID 40721628

IUPAC(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
SMILESCCOc1c(Br)cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H32BrNO2/c1-4-26-21-19(23)8-18(9-20(21)25-3)13-24-14(2)22-10-15-5-16(11-22)7-17(6-15)12-22/h8-9,14-17,24H,4-7,10-13H2,1-3H3/t14-,15?,16?,17?,22?/m0/s1
InChIKeyQBVCVWFHOCQEGA-HIGJEIRPSA-N
MW422.41 g/mol
LogP5.55
Rot. Bonds7

About (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine

(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine (PubChem CID 40721628) has the molecular formula C22H32BrNO2 and a molecular weight of 422.41 g/mol. Its IUPAC name is (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
PubChem CID40721628
Molecular FormulaC22H32BrNO2
Molecular Weight422.41 g/mol
Exact Mass421.16
IUPAC Name(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
SMILESCCOc1c(Br)cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C22H32BrNO2/c1-4-26-21-19(23)8-18(9-20(21)25-3)13-24-14(2)22-10-15-5-16(11-22)7-17(6-15)12-22/h8-9,14-17,24H,4-7,10-13H2,1-3H3/t14-,15?,16?,17?,22?/m0/s1
InChIKeyQBVCVWFHOCQEGA-HIGJEIRPSA-N
XLogP5.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 4715787
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537
1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine (CID 40721628) is (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine is CCOc1c(Br)cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine?
The InChIKey is QBVCVWFHOCQEGA-HIGJEIRPSA-N. The full InChI is InChI=1S/C22H32BrNO2/c1-4-26-21-19(23)8-18(9-20(21)25-3)13-24-14(2)22-10-15-5-16(11-22)7-17(6-15)12-22/h8-9,14-17,24H,4-7,10-13H2,1-3H3/t14-,15?,16?,17?,22?/m0/s1.
What are the key properties of (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine?
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine has a molecular weight of 422.41 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 40721628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).