4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline

C12H16ClN — CID 79322317

IUPAC4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline
SMILESCC(=Cc1ccc(N(C)C)cc1)CCl
InChIInChI=1S/C12H16ClN/c1-10(9-13)8-11-4-6-12(7-5-11)14(2)3/h4-8H,9H2,1-3H3
InChIKeyLCWIVFJUSVZTDY-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.39
Rot. Bonds3

About 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline

4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline (PubChem CID 79322317) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline
PubChem CID79322317
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline
SMILESCC(=Cc1ccc(N(C)C)cc1)CCl
InChIInChI=1S/C12H16ClN/c1-10(9-13)8-11-4-6-12(7-5-11)14(2)3/h4-8H,9H2,1-3H3
InChIKeyLCWIVFJUSVZTDY-UHFFFAOYSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
CID 13214379
CID 102273448
CID 102273448
4-[5-(4-chlorophenyl)penta-1,4-dienyl]-N,N-dimethylaniline
CID 58649433
4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 20830984
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline?
The IUPAC name of 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline (CID 79322317) is 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline is CC(=Cc1ccc(N(C)C)cc1)CCl.
What is the InChIKey of 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline?
The InChIKey is LCWIVFJUSVZTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-10(9-13)8-11-4-6-12(7-5-11)14(2)3/h4-8H,9H2,1-3H3.
What are the key properties of 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline?
4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline has a molecular weight of 209.72 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline is sourced from PubChem (CID 79322317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).