[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium

C12H17ClN+ — CID 87644152

IUPAC[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(Cl)c1ccccc1
InChIInChI=1S/C12H17ClN/c1-4-10-14(2,3)12(13)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2-3H3/q+1
InChIKeyMUELYPKKQZZINP-UHFFFAOYSA-N
MW210.73 g/mol
LogP3.19
Rot. Bonds4

About [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium

[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium (PubChem CID 87644152) has the molecular formula C12H17ClN+ and a molecular weight of 210.73 g/mol. Its IUPAC name is [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium
PubChem CID87644152
Molecular FormulaC12H17ClN+
Molecular Weight210.73 g/mol
Exact Mass210.10
IUPAC Name[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)C(Cl)c1ccccc1
InChIInChI=1S/C12H17ClN/c1-4-10-14(2,3)12(13)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2-3H3/q+1
InChIKeyMUELYPKKQZZINP-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl-tris(prop-2-enyl)azanium hydroxide
CID 88601133
benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
CID 87531250
dimethyl-phenyl-prop-2-enylazanium bromide
CID 17388668
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 173433329
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
1-chloroprop-2-enylbenzene
CID 11768772
[(1R)-1-chloroprop-2-enyl]benzene
CID 94848346
4-chlorohex-5-en-2-ylbenzene
CID 13095877
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
(2,2-dichloroacetyl)-phenyl-bis(prop-2-enyl)azanium
CID 54145091
[chloro(phenyl)methyl]benzene;sulfane
CID 139508334

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium?
The IUPAC name of [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium (CID 87644152) is [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium.
What is the SMILES notation for [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium?
The canonical SMILES for [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)C(Cl)c1ccccc1.
What is the InChIKey of [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium?
The InChIKey is MUELYPKKQZZINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN/c1-4-10-14(2,3)12(13)11-8-6-5-7-9-11/h4-9,12H,1,10H2,2-3H3/q+1.
What are the key properties of [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium?
[chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium has a molecular weight of 210.73 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl]-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 87644152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).