3-(ethoxycarbonylamino)propyl-dimethylazanium chloride

C8H19ClN2O2 — CID 86735956

IUPAC3-(ethoxycarbonylamino)propyl-dimethylazanium chloride
SMILESCCOC(=O)NCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C8H18N2O2.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H
InChIKeyRAAUUCJYXQADHI-UHFFFAOYSA-N
MW210.70 g/mol
LogP-3.73
Rot. Bonds5

About 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride

3-(ethoxycarbonylamino)propyl-dimethylazanium chloride (PubChem CID 86735956) has the molecular formula C8H19ClN2O2 and a molecular weight of 210.70 g/mol. Its IUPAC name is 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(ethoxycarbonylamino)propyl-dimethylazanium chloride
PubChem CID86735956
Molecular FormulaC8H19ClN2O2
Molecular Weight210.70 g/mol
Exact Mass210.11
IUPAC Name3-(ethoxycarbonylamino)propyl-dimethylazanium chloride
SMILESCCOC(=O)NCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C8H18N2O2.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H
InChIKeyRAAUUCJYXQADHI-UHFFFAOYSA-N
XLogP-3.73
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 5-3.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate
CID 88804542
ethyl N-propylcarbamate
CID 12199
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl N-(6-bromohexyl)carbamate
CID 87279639
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
ethyl N-(4-methylpent-4-enyl)carbamate
CID 123482675
ethyl N-(5-oxopentyl)carbamate
CID 58601506
ethyl N-[2-(methylamino)ethyl]carbamate
CID 20763174

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride?
The IUPAC name of 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride (CID 86735956) is 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride.
What is the SMILES notation for 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride?
The canonical SMILES for 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride is CCOC(=O)NCCC[NH+](C)C.[Cl-].
What is the InChIKey of 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride?
The InChIKey is RAAUUCJYXQADHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H.
What are the key properties of 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride?
3-(ethoxycarbonylamino)propyl-dimethylazanium chloride has a molecular weight of 210.70 g/mol, XLogP of -3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylamino)propyl-dimethylazanium chloride is sourced from PubChem (CID 86735956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).