(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium

C12H17ClNO2+ — CID 4164983

IUPAC(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium
SMILESCCOC(=O)CC[NH2+]Cc1ccccc1Cl
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3/p+1
InChIKeyRNHZZWRYSBGXKW-UHFFFAOYSA-O
MW242.73 g/mol
LogP1.36
Rot. Bonds6

About (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium

(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium (PubChem CID 4164983) has the molecular formula C12H17ClNO2+ and a molecular weight of 242.73 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium
PubChem CID4164983
Molecular FormulaC12H17ClNO2+
Molecular Weight242.73 g/mol
Exact Mass242.09
IUPAC Name(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium
SMILESCCOC(=O)CC[NH2+]Cc1ccccc1Cl
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3/p+1
InChIKeyRNHZZWRYSBGXKW-UHFFFAOYSA-O
XLogP1.36
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium
CID 4167909
(2-chlorophenyl)methyl-(2-hydroxyethyl)azanium
CID 7018888
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
(2-chlorophenyl)methyl-(3-hydroxypropyl)azanium
CID 7018885
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
(2-chlorophenyl)methyl-[(2-ethoxyphenyl)methyl]azanium
CID 7826978
(2-ethoxy-2-oxoethyl) 3-(2,3-dichlorophenyl)propanoate
CID 78877457
(2-chlorophenyl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 7827742
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium?
The IUPAC name of (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium (CID 4164983) is (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium.
What is the SMILES notation for (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium?
The canonical SMILES for (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium is CCOC(=O)CC[NH2+]Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium?
The InChIKey is RNHZZWRYSBGXKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16ClNO2/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3/p+1.
What are the key properties of (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium?
(2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium has a molecular weight of 242.73 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-(3-ethoxy-3-oxopropyl)azanium is sourced from PubChem (CID 4164983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).