[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium

C20H27ClNO3+ — CID 7462394

IUPAC[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
SMILESCCOc1cc(C[NH2+][C@@H](CC)CO)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO3/c1-3-17(13-23)22-12-15-9-10-19(20(11-15)24-4-2)25-14-16-7-5-6-8-18(16)21/h5-11,17,22-23H,3-4,12-14H2,1-2H3/p+1/t17-/m0/s1
InChIKeyDNKBFCZLBROFSE-KRWDZBQOSA-O
MW364.89 g/mol
LogP3.15
Rot. Bonds10

About [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium

[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium (PubChem CID 7462394) has the molecular formula C20H27ClNO3+ and a molecular weight of 364.89 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
PubChem CID7462394
Molecular FormulaC20H27ClNO3+
Molecular Weight364.89 g/mol
Exact Mass364.17
IUPAC Name[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium
SMILESCCOc1cc(C[NH2+][C@@H](CC)CO)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO3/c1-3-17(13-23)22-12-15-9-10-19(20(11-15)24-4-2)25-14-16-7-5-6-8-18(16)21/h5-11,17,22-23H,3-4,12-14H2,1-2H3/p+1/t17-/m0/s1
InChIKeyDNKBFCZLBROFSE-KRWDZBQOSA-O
XLogP3.15
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.89
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
The IUPAC name of [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium (CID 7462394) is [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium.
What is the SMILES notation for [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
The canonical SMILES for [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium is CCOc1cc(C[NH2+][C@@H](CC)CO)ccc1OCc1ccccc1Cl.
What is the InChIKey of [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
The InChIKey is DNKBFCZLBROFSE-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H26ClNO3/c1-3-17(13-23)22-12-15-9-10-19(20(11-15)24-4-2)25-14-16-7-5-6-8-18(16)21/h5-11,17,22-23H,3-4,12-14H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium?
[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium has a molecular weight of 364.89 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl-[(2S)-1-hydroxybutan-2-yl]azanium is sourced from PubChem (CID 7462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).