dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride

C10H21ClN2O — CID 141235293

IUPACdimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[N+](C)(C)C(C)CCC.[Cl-]
InChIInChI=1S/C10H20N2O.ClH/c1-6-8-9(3)12(4,5)11-10(13)7-2;/h7,9H,2,6,8H2,1,3-5H3;1H
InChIKeyXAHCYIAMEANXIJ-UHFFFAOYSA-N
MW220.74 g/mol
LogP-1.53
Rot. Bonds5

About dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride

dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride (PubChem CID 141235293) has the molecular formula C10H21ClN2O and a molecular weight of 220.74 g/mol. Its IUPAC name is dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride.

Molecular Properties

Compound Namedimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride
PubChem CID141235293
Molecular FormulaC10H21ClN2O
Molecular Weight220.74 g/mol
Exact Mass220.13
IUPAC Namedimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[N+](C)(C)C(C)CCC.[Cl-]
InChIInChI=1S/C10H20N2O.ClH/c1-6-8-9(3)12(4,5)11-10(13)7-2;/h7,9H,2,6,8H2,1,3-5H3;1H
InChIKeyXAHCYIAMEANXIJ-UHFFFAOYSA-N
XLogP-1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-(3-methylbutyl)-(prop-2-enoylamino)azanium
CID 18618000
Dimethyl-(prop-2-enoylamino)-propylazanium
CID 54001668
Ethyl-dimethyl-(prop-2-enoylamino)azanium chloride
CID 87455336
Dimethyl-(prop-2-enoylamino)-propylazanium chloride
CID 87842556
Diethyl-(prop-2-enoylamino)-propylazanium
CID 87994834
Hexyl-dimethyl-(prop-2-enoylamino)azanium bromide
CID 88336049
Methyl-bis(prop-2-enoylamino)-propylazanium
CID 88393833
Diethyl-(prop-2-enoylamino)-propylazanium chloride
CID 88664389
2-pentan-2-yl-1H-pyrazol-5-one
CID 89063550
Butyl-dimethyl-(prop-2-enoylamino)azanium chloride
CID 89814828
Butyl-dimethyl-(prop-2-enoylamino)azanium
CID 89814829
2-hexan-3-yl-1H-pyrazol-5-one
CID 124025877

Frequently Asked Questions

What is the IUPAC name of dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride?
The IUPAC name of dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride (CID 141235293) is dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride.
What is the SMILES notation for dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride?
The canonical SMILES for dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride is C=CC(=O)N[N+](C)(C)C(C)CCC.[Cl-].
What is the InChIKey of dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride?
The InChIKey is XAHCYIAMEANXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.ClH/c1-6-8-9(3)12(4,5)11-10(13)7-2;/h7,9H,2,6,8H2,1,3-5H3;1H.
What are the key properties of dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride?
dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride has a molecular weight of 220.74 g/mol, XLogP of -1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-pentan-2-yl-(prop-2-enoylamino)azanium chloride is sourced from PubChem (CID 141235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).