methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride

C6H13ClN2O — CID 154611699

IUPACmethyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
SMILESC=CC(=O)NC(C)[NH2+]C.[Cl-]
InChIInChI=1S/C6H12N2O.ClH/c1-4-6(9)8-5(2)7-3;/h4-5,7H,1H2,2-3H3,(H,8,9);1H
InChIKeyPUIMQJRFKZVAGC-UHFFFAOYSA-N
MW164.64 g/mol
LogP-4.17
Rot. Bonds3

About methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride

methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride (PubChem CID 154611699) has the molecular formula C6H13ClN2O and a molecular weight of 164.64 g/mol. Its IUPAC name is methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
PubChem CID154611699
Molecular FormulaC6H13ClN2O
Molecular Weight164.64 g/mol
Exact Mass164.07
IUPAC Namemethyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
SMILESC=CC(=O)NC(C)[NH2+]C.[Cl-]
InChIInChI=1S/C6H12N2O.ClH/c1-4-6(9)8-5(2)7-3;/h4-5,7H,1H2,2-3H3,(H,8,9);1H
InChIKeyPUIMQJRFKZVAGC-UHFFFAOYSA-N
XLogP-4.17
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.64
LogP ≤ 5-4.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
CID 19836216
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19836215
[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
CID 22111436
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406
N-(3-hydroxy-3-methylbutan-2-yl)prop-2-enamide
CID 130862795
N-(2,2,4-trimethylpentan-3-yl)prop-2-enamide
CID 23505015
3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 3320462
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641

Frequently Asked Questions

What is the IUPAC name of methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride?
The IUPAC name of methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride (CID 154611699) is methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride.
What is the SMILES notation for methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride?
The canonical SMILES for methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride is C=CC(=O)NC(C)[NH2+]C.[Cl-].
What is the InChIKey of methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride?
The InChIKey is PUIMQJRFKZVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.ClH/c1-4-6(9)8-5(2)7-3;/h4-5,7H,1H2,2-3H3,(H,8,9);1H.
What are the key properties of methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride?
methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride has a molecular weight of 164.64 g/mol, XLogP of -4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride is sourced from PubChem (CID 154611699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).