[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium

C23H29ClNO+ — CID 8622786

IUPAC[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
SMILESC[C@]12CC3CC([NH2+]Cc4ccc(-c5cccc(Cl)c5)o4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C23H28ClNO/c1-21-9-16-10-22(2,13-21)15-23(11-16,14-21)25-12-19-6-7-20(26-19)17-4-3-5-18(24)8-17/h3-8,16,25H,9-15H2,1-2H3/p+1/t16?,21-,22+,23?
InChIKeyNNSKDIWBPNNLLN-QLOAFGCXSA-O
MW370.94 g/mol
LogP5.41
Rot. Bonds4

About [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium

[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium (PubChem CID 8622786) has the molecular formula C23H29ClNO+ and a molecular weight of 370.94 g/mol. Its IUPAC name is [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium.

Molecular Properties

Compound Name[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
PubChem CID8622786
Molecular FormulaC23H29ClNO+
Molecular Weight370.94 g/mol
Exact Mass370.19
IUPAC Name[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
SMILESC[C@]12CC3CC([NH2+]Cc4ccc(-c5cccc(Cl)c5)o4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C23H28ClNO/c1-21-9-16-10-22(2,13-21)15-23(11-16,14-21)25-12-19-6-7-20(26-19)17-4-3-5-18(24)8-17/h3-8,16,25H,9-15H2,1-2H3/p+1/t16?,21-,22+,23?
InChIKeyNNSKDIWBPNNLLN-QLOAFGCXSA-O
XLogP5.41
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium with MolForge

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Related Compounds

[5-(2,5-dichlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium
CID 8622297
[(1R)-1-(1-adamantyl)ethyl]-[[5-(3-chlorophenyl)furan-2-yl]methyl]azanium
CID 8622776
[5-(3-chlorophenyl)furan-2-yl]methyl-cyclopentylazanium
CID 8622800
[5-(3-chlorophenyl)furan-2-yl]methyl-[(2R)-2-hydroxypropyl]azanium
CID 7380206
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]adamantan-1-amine
CID 4723694
[5-(3,5-dichlorophenyl)furan-2-yl]methyl-methylazanium
CID 7425173
[5-(3-chlorophenyl)furan-2-yl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium
CID 8622846
benzyl-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]azanium
CID 8622580
[5-(3-chlorophenyl)furan-2-yl]methyl-[(2S)-2-hydroxy-2-phenylethyl]azanium
CID 8622860
1-adamantyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636389
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]cycloheptanamine;hydrochloride
CID 17332202
2-[4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-methylpiperazin-2-yl]ethanol
CID 45190547

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
The IUPAC name of [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium (CID 8622786) is [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium.
What is the SMILES notation for [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
The canonical SMILES for [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium is C[C@]12CC3CC([NH2+]Cc4ccc(-c5cccc(Cl)c5)o4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
The InChIKey is NNSKDIWBPNNLLN-QLOAFGCXSA-O. The full InChI is InChI=1S/C23H28ClNO/c1-21-9-16-10-22(2,13-21)15-23(11-16,14-21)25-12-19-6-7-20(26-19)17-4-3-5-18(24)8-17/h3-8,16,25H,9-15H2,1-2H3/p+1/t16?,21-,22+,23?.
What are the key properties of [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium?
[5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium has a molecular weight of 370.94 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)furan-2-yl]methyl-[(3S,5R)-3,5-dimethyl-1-adamantyl]azanium is sourced from PubChem (CID 8622786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).