N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline

C13H18ClN — CID 134987231

IUPACN-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline
SMILESCN(/C(Cl)=C\C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18ClN/c1-13(2,3)10-12(14)15(4)11-8-6-5-7-9-11/h5-10H,1-4H3/b12-10-
InChIKeyVKRLARDUEDXULU-BENRWUELSA-N
MW223.75 g/mol
LogP4.25
Rot. Bonds2

About N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline

N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline (PubChem CID 134987231) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline
PubChem CID134987231
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC NameN-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline
SMILESCN(/C(Cl)=C\C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18ClN/c1-13(2,3)10-12(14)15(4)11-8-6-5-7-9-11/h5-10H,1-4H3/b12-10-
InChIKeyVKRLARDUEDXULU-BENRWUELSA-N
XLogP4.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-chloro-2-phenylethenyl]-N-methylaniline
CID 132574216
1,3-dimethyl-1,3-diphenylselenourea
CID 12787621
2,3,3-trifluoro-N-methyl-N-phenylpropanamide
CID 174784767
2-hydroxy-2-[1-hydroxy-2-(N-methylanilino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylacetamide
CID 68882246
3-ethenyl-1-methyl-1-phenylurea
CID 108909168
formic acid;methyl(phenyl)carbamic acid
CID 161284118
2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
CID 82041011
N-[(E)-1-bromo-2-phenylethenyl]-N-methylaniline
CID 132574218
N-methyl-N-[(Z)-4-methylpent-2-en-3-yl]aniline
CID 135253845
2-(N-methylanilino)prop-2-enal
CID 88506227
N,4,4-trimethyl-3-oxo-N-phenylpentanamide
CID 134872382
(E)-N,2-dimethyl-N-phenylbut-2-enamide
CID 10867125

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline?
The IUPAC name of N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline (CID 134987231) is N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline.
What is the SMILES notation for N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline?
The canonical SMILES for N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline is CN(/C(Cl)=C\C(C)(C)C)c1ccccc1.
What is the InChIKey of N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline?
The InChIKey is VKRLARDUEDXULU-BENRWUELSA-N. The full InChI is InChI=1S/C13H18ClN/c1-13(2,3)10-12(14)15(4)11-8-6-5-7-9-11/h5-10H,1-4H3/b12-10-.
What are the key properties of N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline?
N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline has a molecular weight of 223.75 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-chloro-3,3-dimethylbut-1-enyl]-N-methylaniline is sourced from PubChem (CID 134987231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).