4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline

C13H18ClNO — CID 137398697

IUPAC4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline
SMILESC=C(Nc1ccc(Cl)cc1)OC(C)(C)CC
InChIInChI=1S/C13H18ClNO/c1-5-13(3,4)16-10(2)15-12-8-6-11(14)7-9-12/h6-9,15H,2,5H2,1,3-4H3
InChIKeyWLBZHRSTJSTAKM-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.43
Rot. Bonds5

About 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline

4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline (PubChem CID 137398697) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline
PubChem CID137398697
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline
SMILESC=C(Nc1ccc(Cl)cc1)OC(C)(C)CC
InChIInChI=1S/C13H18ClNO/c1-5-13(3,4)16-10(2)15-12-8-6-11(14)7-9-12/h6-9,15H,2,5H2,1,3-4H3
InChIKeyWLBZHRSTJSTAKM-UHFFFAOYSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
N-(4-chlorophenyl)-3,3-dimethylpentanamide
CID 18712252
4-chloro-N-(2-ethoxyprop-2-enyl)aniline
CID 142042359
N-(4-chlorophenyl)-2-(2,2-dimethylbutylamino)acetamide
CID 103698697
3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
CID 71318242
N-(4-chlorophenyl)-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]acetamide
CID 103911843
3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
CID 174281036
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
CID 24823612
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 8816582

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline?
The IUPAC name of 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline (CID 137398697) is 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline.
What is the SMILES notation for 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline?
The canonical SMILES for 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline is C=C(Nc1ccc(Cl)cc1)OC(C)(C)CC.
What is the InChIKey of 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline?
The InChIKey is WLBZHRSTJSTAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-5-13(3,4)16-10(2)15-12-8-6-11(14)7-9-12/h6-9,15H,2,5H2,1,3-4H3.
What are the key properties of 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline?
4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline has a molecular weight of 239.75 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline is sourced from PubChem (CID 137398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).