1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine

C21H29Cl2NO — CID 4717144

IUPAC1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1c(Cl)cc(Cl)cc1CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29Cl2NO/c1-3-25-20-17(7-18(22)8-19(20)23)12-24-13(2)21-9-14-4-15(10-21)6-16(5-14)11-21/h7-8,13-16,24H,3-6,9-12H2,1-2H3
InChIKeyAXQYWMUYNGJHAM-UHFFFAOYSA-N
MW382.38 g/mol
LogP6.09
Rot. Bonds6

About 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine

1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine (PubChem CID 4717144) has the molecular formula C21H29Cl2NO and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
PubChem CID4717144
Molecular FormulaC21H29Cl2NO
Molecular Weight382.38 g/mol
Exact Mass381.16
IUPAC Name1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
SMILESCCOc1c(Cl)cc(Cl)cc1CNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29Cl2NO/c1-3-25-20-17(7-18(22)8-19(20)23)12-24-13(2)21-9-14-4-15(10-21)6-16(5-14)11-21/h7-8,13-16,24H,3-6,9-12H2,1-2H3
InChIKeyAXQYWMUYNGJHAM-UHFFFAOYSA-N
XLogP6.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680
1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4187923
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
CID 4722272
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992
2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]butan-1-ol
CID 4717389
(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717180
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949
1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
N-[[3,5-dichloro-2-(cyclopentylmethoxy)phenyl]methyl]propan-2-amine
CID 63499376
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine (CID 4717144) is 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine is CCOc1c(Cl)cc(Cl)cc1CNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine?
The InChIKey is AXQYWMUYNGJHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2NO/c1-3-25-20-17(7-18(22)8-19(20)23)12-24-13(2)21-9-14-4-15(10-21)6-16(5-14)11-21/h7-8,13-16,24H,3-6,9-12H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine?
1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine has a molecular weight of 382.38 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 4717144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).