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

C16H21ClNO2+ — CID 8636600

IUPAC[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
SMILESCC[C@@H](CO)[NH2+]Cc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H20ClNO2/c1-3-12(10-19)18-9-13-7-8-16(20-13)14-5-4-6-15(17)11(14)2/h4-8,12,18-19H,3,9-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyDSURYYZMBWFIQW-LBPRGKRZSA-O
MW294.80 g/mol
LogP2.74
Rot. Bonds6

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

[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium (PubChem CID 8636600) has the molecular formula C16H21ClNO2+ and a molecular weight of 294.80 g/mol. Its IUPAC name is [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium.

Molecular Properties

Compound Name[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
PubChem CID8636600
Molecular FormulaC16H21ClNO2+
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC Name[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
SMILESCC[C@@H](CO)[NH2+]Cc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H20ClNO2/c1-3-12(10-19)18-9-13-7-8-16(20-13)14-5-4-6-15(17)11(14)2/h4-8,12,18-19H,3,9-10H2,1-2H3/p+1/t12-/m0/s1
InChIKeyDSURYYZMBWFIQW-LBPRGKRZSA-O
XLogP2.74
TPSA49.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
The IUPAC name of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium (CID 8636600) is [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium.
What is the SMILES notation for [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
The canonical SMILES for [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium is CC[C@@H](CO)[NH2+]Cc1ccc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
The InChIKey is DSURYYZMBWFIQW-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H20ClNO2/c1-3-12(10-19)18-9-13-7-8-16(20-13)14-5-4-6-15(17)11(14)2/h4-8,12,18-19H,3,9-10H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of [5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium has a molecular weight of 294.80 g/mol, XLogP of 2.74, 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-[(2S)-1-hydroxybutan-2-yl]azanium is sourced from PubChem (CID 8636600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).