(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine

C23H27Cl2NO — CID 8636426

IUPAC(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc(-c2ccc(Cl)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27Cl2NO/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)26-13-19-3-5-22(27-19)20-4-2-18(24)9-21(20)25/h2-5,9,14-17,26H,6-8,10-13H2,1H3/t14-,15?,16?,17?,23?/m1/s1
InChIKeySVMMIANTOXUSTL-KWJFTMPMSA-N
MW404.38 g/mol
LogP6.95
Rot. Bonds5

About (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine

(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine (PubChem CID 8636426) has the molecular formula C23H27Cl2NO and a molecular weight of 404.38 g/mol. Its IUPAC name is (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine
PubChem CID8636426
Molecular FormulaC23H27Cl2NO
Molecular Weight404.38 g/mol
Exact Mass403.15
IUPAC Name(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc(-c2ccc(Cl)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27Cl2NO/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)26-13-19-3-5-22(27-19)20-4-2-18(24)9-21(20)25/h2-5,9,14-17,26H,6-8,10-13H2,1H3/t14-,15?,16?,17?,23?/m1/s1
InChIKeySVMMIANTOXUSTL-KWJFTMPMSA-N
XLogP6.95
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(1-adamantyl)-N-[(5-phenylfuran-2-yl)methyl]ethanamine
CID 8621893
1-[5-(2,4-dichlorophenyl)furan-2-yl]-N-propylpropan-2-amine
CID 63398553
1-(4-chlorophenyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]methanamine
CID 71611033
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
CID 8622776
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]azanium
CID 8637590
(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680
1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 4717144
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
CID 106889009
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-4-fluoroaniline
CID 1446213
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919
3-[5-(2,4-dichlorophenyl)furan-2-yl]propan-1-ol
CID 170887541

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine (CID 8636426) is (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine is C[C@@H](NCc1ccc(-c2ccc(Cl)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine?
The InChIKey is SVMMIANTOXUSTL-KWJFTMPMSA-N. The full InChI is InChI=1S/C23H27Cl2NO/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)26-13-19-3-5-22(27-19)20-4-2-18(24)9-21(20)25/h2-5,9,14-17,26H,6-8,10-13H2,1H3/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine?
(1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine has a molecular weight of 404.38 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-adamantyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 8636426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).