benzyl-[2-(3-methylphenoxy)ethyl]azanium

C16H20NO+ — CID 2181236

IUPACbenzyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCc1cccc(OCC[NH2+]Cc2ccccc2)c1
InChIInChI=1S/C16H19NO/c1-14-6-5-9-16(12-14)18-11-10-17-13-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3/p+1
InChIKeyNXBDNBLQPFCSRG-UHFFFAOYSA-O
MW242.34 g/mol
LogP2.14
Rot. Bonds6

About benzyl-[2-(3-methylphenoxy)ethyl]azanium

benzyl-[2-(3-methylphenoxy)ethyl]azanium (PubChem CID 2181236) has the molecular formula C16H20NO+ and a molecular weight of 242.34 g/mol. Its IUPAC name is benzyl-[2-(3-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[2-(3-methylphenoxy)ethyl]azanium
PubChem CID2181236
Molecular FormulaC16H20NO+
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Namebenzyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCc1cccc(OCC[NH2+]Cc2ccccc2)c1
InChIInChI=1S/C16H19NO/c1-14-6-5-9-16(12-14)18-11-10-17-13-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3/p+1
InChIKeyNXBDNBLQPFCSRG-UHFFFAOYSA-O
XLogP2.14
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-methoxyethyl-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7324179
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
(4-methylphenyl)methyl-[(3-phenylmethoxyphenyl)methyl]azanium
CID 8635403
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
2-(dithiocarboxyamino)ethyl-[2-(3-methylphenoxy)ethyl]azanium
CID 2277149
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
4-[2-(3-methylphenoxy)ethyl]pyridine
CID 64765282
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
3-methoxypropyl-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azanium
CID 7470336
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(3-methylphenoxy)ethyl]azanium?
The IUPAC name of benzyl-[2-(3-methylphenoxy)ethyl]azanium (CID 2181236) is benzyl-[2-(3-methylphenoxy)ethyl]azanium.
What is the SMILES notation for benzyl-[2-(3-methylphenoxy)ethyl]azanium?
The canonical SMILES for benzyl-[2-(3-methylphenoxy)ethyl]azanium is Cc1cccc(OCC[NH2+]Cc2ccccc2)c1.
What is the InChIKey of benzyl-[2-(3-methylphenoxy)ethyl]azanium?
The InChIKey is NXBDNBLQPFCSRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19NO/c1-14-6-5-9-16(12-14)18-11-10-17-13-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3/p+1.
What are the key properties of benzyl-[2-(3-methylphenoxy)ethyl]azanium?
benzyl-[2-(3-methylphenoxy)ethyl]azanium has a molecular weight of 242.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(3-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 2181236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).