N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline

C12H16ClN — CID 103067583

IUPACN-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline
SMILESC=C(CCl)CN(CC)c1ccccc1
InChIInChI=1S/C12H16ClN/c1-3-14(10-11(2)9-13)12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3
InChIKeyUESDZBCCBGFPRG-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.31
Rot. Bonds5

About N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline

N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline (PubChem CID 103067583) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline.

Molecular Properties

Compound NameN-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline
PubChem CID103067583
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC NameN-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline
SMILESC=C(CCl)CN(CC)c1ccccc1
InChIInChI=1S/C12H16ClN/c1-3-14(10-11(2)9-13)12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3
InChIKeyUESDZBCCBGFPRG-UHFFFAOYSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethylaniline
CID 949
N,N-Diethylaniline
CID 7061
N,N,N',N'-tetramethyl-p-phenylenediamine
CID 7490
Trimethylphenylammonium iodide
CID 94135
Aniline Mustard
CID 11108
N,N-Diethyl-p-phenylenediamine hydrochloride
CID 75145
Phenyltrimethylammonium chloride
CID 67309
1,2-Ethanediamine, N1-ethyl-N2,N2-dimethyl-N1-phenyl-
CID 33984
N,N-diethyl-m-toluidine
CID 66679
3-(Ethylphenylamino)propanenitrile
CID 8995
3,5-Diethyl-1-phenyl-2-propyl-1,2-dihydropyridine
CID 118703
Tetramethyl-p-phenylenediamine dihydrochloride
CID 71561

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline?
The IUPAC name of N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline (CID 103067583) is N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline.
What is the SMILES notation for N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline?
The canonical SMILES for N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline is C=C(CCl)CN(CC)c1ccccc1.
What is the InChIKey of N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline?
The InChIKey is UESDZBCCBGFPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-3-14(10-11(2)9-13)12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3.
What are the key properties of N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline?
N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline has a molecular weight of 209.72 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline is sourced from PubChem (CID 103067583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).