[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium

C21H23ClNO2+ — CID 8636961

IUPAC[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESCc1c(Cl)cccc1-c1ccc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)o1
InChIInChI=1S/C21H22ClNO2/c1-14-18(9-6-10-19(14)22)20-12-11-17(25-20)13-23-15(2)21(24)16-7-4-3-5-8-16/h3-12,15,21,23-24H,13H2,1-2H3/p+1/t15-,21+/m0/s1
InChIKeyQFPMDQLNKKZKMA-YCRPNKLZSA-O
MW356.87 g/mol
LogP4.09
Rot. Bonds6

About [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium

[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium (PubChem CID 8636961) has the molecular formula C21H23ClNO2+ and a molecular weight of 356.87 g/mol. Its IUPAC name is [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
PubChem CID8636961
Molecular FormulaC21H23ClNO2+
Molecular Weight356.87 g/mol
Exact Mass356.14
IUPAC Name[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESCc1c(Cl)cccc1-c1ccc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)o1
InChIInChI=1S/C21H22ClNO2/c1-14-18(9-6-10-19(14)22)20-12-11-17(25-20)13-23-15(2)21(24)16-7-4-3-5-8-16/h3-12,15,21,23-24H,13H2,1-2H3/p+1/t15-,21+/m0/s1
InChIKeyQFPMDQLNKKZKMA-YCRPNKLZSA-O
XLogP4.09
TPSA49.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium with MolForge

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Related Compounds

(1S,2S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636962
(1S,2R)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylpropan-1-ol
CID 8636969
[5-[4-[(1R)-1-hydroxyethyl]phenyl]furan-2-yl]methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8639360
[5-(4-fluorophenyl)furan-2-yl]methyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 8622226
(1S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylethanol
CID 8636993
(2-chlorophenyl)methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311574
2-[5-(3-chloro-2-methylphenyl)furan-2-yl]acetic acid
CID 82119349
[(1S)-1-(1-adamantyl)ethyl]-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]azanium
CID 8636432
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636896
1-[5-(3-chloro-2-methylphenyl)furan-2-yl]-N-methylpropan-2-amine
CID 63085456
[5-(2-chlorophenyl)furan-2-yl]methyl-[(2R)-1-hydroxybutan-2-yl]azanium
CID 7450449
2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724276

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The IUPAC name of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium (CID 8636961) is [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The canonical SMILES for [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium is Cc1c(Cl)cccc1-c1ccc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)o1.
What is the InChIKey of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The InChIKey is QFPMDQLNKKZKMA-YCRPNKLZSA-O. The full InChI is InChI=1S/C21H22ClNO2/c1-14-18(9-6-10-19(14)22)20-12-11-17(25-20)13-23-15(2)21(24)16-7-4-3-5-8-16/h3-12,15,21,23-24H,13H2,1-2H3/p+1/t15-,21+/m0/s1.
What are the key properties of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium?
[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium has a molecular weight of 356.87 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 8636961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).