N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline

C12H16ClNO — CID 81429521

IUPACN-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NC/C=C/CCl
InChIInChI=1S/C12H16ClNO/c1-10-5-6-12(15-2)11(9-10)14-8-4-3-7-13/h3-6,9,14H,7-8H2,1-2H3/b4-3+
InChIKeyKJPIQOIFCFCKPP-ONEGZZNKSA-N
MW225.72 g/mol
LogP3.21
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline

N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline (PubChem CID 81429521) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline
PubChem CID81429521
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NC/C=C/CCl
InChIInChI=1S/C12H16ClNO/c1-10-5-6-12(15-2)11(9-10)14-8-4-3-7-13/h3-6,9,14H,7-8H2,1-2H3/b4-3+
InChIKeyKJPIQOIFCFCKPP-ONEGZZNKSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(3-chloroprop-1-enyl)-1-methoxy-4-methylbenzene
CID 169477246
N-(2-fluoroethyl)-2-methoxy-5-methylaniline
CID 80699786
2-(2-methoxy-5-methylanilino)ethane-1,1-diol
CID 154118802
2-methoxy-5-methyl-N-(2-methylprop-2-enyl)aniline
CID 60679323
N-(cyclopentylmethyl)-2-methoxy-5-methylaniline
CID 61344463
N-[(2-fluoro-5-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 103818113
N-[(E)-3-chloroprop-2-enyl]-2,5-dimethylaniline
CID 103791906
N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 29034748
N-[(4-butoxyphenyl)methyl]-2-methoxy-5-methylaniline
CID 39422641
2-bromo-4-[(2-methoxy-5-methylanilino)methyl]phenol
CID 63046876
2-methoxy-N-[3-(2-methoxyethoxy)propyl]-5-methylaniline
CID 103409333
2-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 107631106

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline (CID 81429521) is N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline is COc1ccc(C)cc1NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline?
The InChIKey is KJPIQOIFCFCKPP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-10-5-6-12(15-2)11(9-10)14-8-4-3-7-13/h3-6,9,14H,7-8H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline?
N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline has a molecular weight of 225.72 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 81429521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).