[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride

C13H21ClN2O2 — CID 43833393

IUPAC[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
SMILESCCN(CC)CCOC(=O)c1ccc([NH3+])cc1.[Cl-]
InChIInChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
InChIKeyHCBIBCJNVBAKAB-UHFFFAOYSA-N
MW272.78 g/mol
LogP-1.94
Rot. Bonds6

About [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride

[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride (PubChem CID 43833393) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
PubChem CID43833393
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
SMILESCCN(CC)CCOC(=O)c1ccc([NH3+])cc1.[Cl-]
InChIInChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
InChIKeyHCBIBCJNVBAKAB-UHFFFAOYSA-N
XLogP-1.94
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl 4-aminobenzoate azide
CID 20841990
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
2-(diethylamino)ethyl 3,4-diethoxybenzoate
CID 23423700
2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate;hydrochloride
CID 131884291

Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride?
The IUPAC name of [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride (CID 43833393) is [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride.
What is the SMILES notation for [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride?
The canonical SMILES for [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride is CCN(CC)CCOC(=O)c1ccc([NH3+])cc1.[Cl-].
What is the InChIKey of [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride?
The InChIKey is HCBIBCJNVBAKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H.
What are the key properties of [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride?
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride has a molecular weight of 272.78 g/mol, XLogP of -1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride is sourced from PubChem (CID 43833393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).