[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium

C22H29ClNO+ — CID 8620740

IUPAC[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
SMILESClc1ccccc1COc1cccc(C[NH2+]C2CCCCCCC2)c1
InChIInChI=1S/C22H28ClNO/c23-22-14-7-6-10-19(22)17-25-21-13-8-9-18(15-21)16-24-20-11-4-2-1-3-5-12-20/h6-10,13-15,20,24H,1-5,11-12,16-17H2/p+1
InChIKeyBKZCSMAEUFULSB-UHFFFAOYSA-O
MW358.93 g/mol
LogP5.10
Rot. Bonds6

About [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium

[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium (PubChem CID 8620740) has the molecular formula C22H29ClNO+ and a molecular weight of 358.93 g/mol. Its IUPAC name is [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium.

Molecular Properties

Compound Name[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
PubChem CID8620740
Molecular FormulaC22H29ClNO+
Molecular Weight358.93 g/mol
Exact Mass358.19
IUPAC Name[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium
SMILESClc1ccccc1COc1cccc(C[NH2+]C2CCCCCCC2)c1
InChIInChI=1S/C22H28ClNO/c23-22-14-7-6-10-19(22)17-25-21-13-8-9-18(15-21)16-24-20-11-4-2-1-3-5-12-20/h6-10,13-15,20,24H,1-5,11-12,16-17H2/p+1
InChIKeyBKZCSMAEUFULSB-UHFFFAOYSA-O
XLogP5.10
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
The IUPAC name of [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium (CID 8620740) is [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium.
What is the SMILES notation for [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
The canonical SMILES for [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium is Clc1ccccc1COc1cccc(C[NH2+]C2CCCCCCC2)c1.
What is the InChIKey of [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
The InChIKey is BKZCSMAEUFULSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28ClNO/c23-22-14-7-6-10-19(22)17-25-21-13-8-9-18(15-21)16-24-20-11-4-2-1-3-5-12-20/h6-10,13-15,20,24H,1-5,11-12,16-17H2/p+1.
What are the key properties of [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium?
[3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium has a molecular weight of 358.93 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chlorophenyl)methoxy]phenyl]methyl-cyclooctylazanium is sourced from PubChem (CID 8620740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).