4-(3-chloroprop-1-enyl)-3,5-dimethylaniline

C11H14ClN — CID 169477372

IUPAC4-(3-chloroprop-1-enyl)-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1C=CCCl
InChIInChI=1S/C11H14ClN/c1-8-6-10(13)7-9(2)11(8)4-3-5-12/h3-4,6-7H,5,13H2,1-2H3
InChIKeyFQMLTPWHMZYEOL-UHFFFAOYSA-N
MW195.69 g/mol
LogP3.14
Rot. Bonds2

About 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline

4-(3-chloroprop-1-enyl)-3,5-dimethylaniline (PubChem CID 169477372) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-3,5-dimethylaniline
PubChem CID169477372
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name4-(3-chloroprop-1-enyl)-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1C=CCCl
InChIInChI=1S/C11H14ClN/c1-8-6-10(13)7-9(2)11(8)4-3-5-12/h3-4,6-7H,5,13H2,1-2H3
InChIKeyFQMLTPWHMZYEOL-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169455191
6-(3-chloroprop-1-enyl)-5-methylpyridin-3-amine
CID 169476998
ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
CID 170796171
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
2-(4-chlorobut-1-enyl)-5-fluoro-1,3-dimethylbenzene
CID 170498963
1-(3-chloroprop-1-enyl)-2,4,5-trimethylbenzene
CID 79323104
3-(4-chloro-2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454962
(E)-3-(4-tert-butyl-2,6-dimethylphenyl)prop-2-en-1-amine
CID 82285295
5-(3-chloroprop-1-enyl)-2-fluoro-1,3-dimethylbenzene
CID 169477157
4-(4-chloro-2,6-dimethylphenyl)but-3-enal
CID 170481676
5-chloro-2-(3-chloroprop-1-enyl)-1,3-difluorobenzene
CID 169478438
4-[(E)-but-2-enyl]-3,5-dimethylaniline
CID 121008127

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline?
The IUPAC name of 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline (CID 169477372) is 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline is Cc1cc(N)cc(C)c1C=CCCl.
What is the InChIKey of 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline?
The InChIKey is FQMLTPWHMZYEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-8-6-10(13)7-9(2)11(8)4-3-5-12/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline?
4-(3-chloroprop-1-enyl)-3,5-dimethylaniline has a molecular weight of 195.69 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-3,5-dimethylaniline is sourced from PubChem (CID 169477372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).