1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride

C9H21ClN2O — CID 88626982

IUPAC1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride
SMILESC=CCNC(C)[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C9H21N2O.ClH/c1-6-7-10-8(2)11(4,5)9(3)12;/h6,8-10,12H,1,7H2,2-5H3;1H/q+1;/p-1
InChIKeyPCNFANRCDSZGQX-UHFFFAOYSA-M
MW208.73 g/mol
LogP-2.47
Rot. Bonds5

About 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride

1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride (PubChem CID 88626982) has the molecular formula C9H21ClN2O and a molecular weight of 208.73 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride
PubChem CID88626982
Molecular FormulaC9H21ClN2O
Molecular Weight208.73 g/mol
Exact Mass208.13
IUPAC Name1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride
SMILESC=CCNC(C)[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C9H21N2O.ClH/c1-6-7-10-8(2)11(4,5)9(3)12;/h6,8-10,12H,1,7H2,2-5H3;1H/q+1;/p-1
InChIKeyPCNFANRCDSZGQX-UHFFFAOYSA-M
XLogP-2.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride?
The IUPAC name of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride (CID 88626982) is 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride?
The canonical SMILES for 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride is C=CCNC(C)[N+](C)(C)C(C)O.[Cl-].
What is the InChIKey of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride?
The InChIKey is PCNFANRCDSZGQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2O.ClH/c1-6-7-10-8(2)11(4,5)9(3)12;/h6,8-10,12H,1,7H2,2-5H3;1H/q+1;/p-1.
What are the key properties of 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride?
1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride has a molecular weight of 208.73 g/mol, XLogP of -2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-[1-(prop-2-enylamino)ethyl]azanium chloride is sourced from PubChem (CID 88626982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).